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X-Ray


Native Data Set

Supply the following information for your native data set. Resolution which will be presented in wwPDB's REMARK 2 is requested in the Refinement Information section.

Select diffraction protocol: Single Wavelength
Laue
MAD
Other
   
Select sample type: Single Crystal
Fiber
polycrystalline fiber
   
Enter date of collection: e.g. 19-OCT-95
Enter temperature of experiment, in Kelvin:   e.g. 287
Enter pH: e.g. 4
Enter number of crystals used in the experiment: e.g. 4
Select type of radiation used: Monochromatic
Laue
   
Select name of synchrotron source:    
Enter beamline: e.g. X12C
Enter x-ray generator model: e.g. RIGAKU RU200
Enter wavelength or wavelength range (A):   e.g. 1.5418
Enter monochromator: e.g. Ni filter
Enter optics: e.g. mirrors
Enter detector type: e.g. multiwire
Enter detector manufacturer: e.g. Siemens
Enter intensity-integration software: e.g. MOSFLM
Enter data scaling software: e.g. SCALEPACK

Data Collection

Enter the number of unique reflections:   e.g. 10438
Enter resolution range high (A):   e.g. 1.90
Enter resolution range low (A):   e.g. 20.0
Enter rejection criteria (sigma(I)):   e.g. 2

Overall Data Quality

Enter completeness for range (%):   e.g. 91
Enter data redundancy:   e.g. 2.5
Enter merging R value (I):   e.g. 0.054
Enter average I/sigma(I) for the data set: e.g. 12

Data Quality, in the highest resolution shell.

Enter highest resolution shell, range high (A): e.g. 1.7
Enter highest resolution shell, range low (A): e.g. 2.0
Enter completeness for shell (%): e.g. 82
Enter data redundancy in shell: e.g. 2.5
Enter merging R value (I) for shell: e.g. 0.045
Enter average I/sigma(I) for shell: e.g. 3
Select method used to determine the structure:    
Enter other determination method used, if not one listed above:  
Enter software used: e.g. amore
Enter starting model for molecular replacement: e.g. wwPDB entry 1GAF
Enter remark: e.g. Data were collected using the Weissenberg method.

Are there any additional data sets?: YES
NO
   

Select diffraction protocol

Give the experimental protocol used for data collection. This will appear in the experimental details remark, and will be used by AutoDep for validation of your submission.

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Select sample type

Indicate type of sample used in the experiment.

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Enter date of collection

Please provide the date that the experiment was carried out, as month and year or simply year if more appropriate. Use the format DD-MMM-YY.

For Example: 19-OCT-95,08-APR-96

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Enter temperature of experiment, in Kelvin

Give the temperature at which the data were collected, in Kelvin.

For Example: 287

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Enter pH

Give the pH at which the crystals were grown.

For Example: 6.0

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Enter number of crystals used in the experiment

The number of crystals that were used during data collection.

For Example: 4

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Select type of radiation used

Indicate whether monochromatic or Laue radiation was used for the experiment.

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Select name of synchrotron source

Name the synchrotron radiation source at which the experiment was carried out.

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Enter beamline

Give the beamline on which the experiment was carried out. For instance, DW 32, BL6A2, X11, X12C, BW6, W32, etc.

For Example: PX14.2

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Enter x-ray generator model

Name the model of x-ray generator used for the experiment. Several possibilities are: ELLIOT GX21, ELLIOT GX6, ENRAF-NONIUS FR78, MAX Science SR10, RIGAKU RU200, and the RIGAKU RU300.

For Example: RIGAKU RU200

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Enter wavelength or wavelength range (A)

Give the wavelength or wavelength range in Angstroms. The term 'white radiation' is allowed.

For Example: 1.5418 or 0.9793, 0.9005

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Enter monochromator

Name the monochromator used. Types may include:

For Example: Ni filter

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Enter optics

Describe the optics used. Optics may include:

For Example: mirrors

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Enter detector type

Describe the detector used, such as RAXIS II, imaging plate, film, FAST area detector, etc.

For Example: CCD

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Enter detector manufacturer

Name the manufacturer of the detector used, e.g., Enraf-Nonius, MSC, Rigaku, MarResearch, etc.

For Example: MarResearch

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Enter intensity-integration software

Name the intensity-integration software used, e.g., MOSFLM, XDS, Madnes, Texsan.

For Example: MOSFLM

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Enter data scaling software

Name the data-scaling software used, e.g., SCALEPACK, MARSCALE, BIOTEX, X-GEN, XENGEN.

For Example: SCALEPACK

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Enter number of unique reflections collected

The total number of unique reflections after data reduction. Do not not include any commas or decimal points.

For Example: 10438

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Enter resolution range high (A)

The highest resolution data, in Angstroms, of the experiment.

For Example: 1.90

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Enter resolution range low (A)

The lowest resolution data, in Angstroms, of the experiment.

For Example: 20

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Enter rejection criteria (sigma(I))

Give the rejection criteria used, as sigma (I). Xengen used a default of -3 sigma.

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Enter completeness for range (%)

Completeness of the data set for the entire resolution range collected, as a per cent.

For Example: 91

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Enter data redundancy

Overall redundancy of the data. A factor, such as 2.5 times.

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Enter merging R value (I)

Give value of R-merge as a decimal.

For Example: 0.054

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Enter average I/sigma(I) for the data set

Overall, average I/sigma(I) for the data set.

For Example: 12

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Enter highest resolution shell, range high (A)

Describe the range, in Angstroms, of the highest resolution shell.

For Example: 1.7

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Enter highest resolution shell, range low (A)

Describe the range, in Angstroms, of the highest resolution shell.

For Example: 2.0

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Enter completeness for shell (%)

Completeness of the data set in the highest resolution shell.

For Example: 82

close

Enter data redundancy in shell

Redundancy of the data in the highest resolution shell.

For Example: 2.5

close

Enter merging R value (I) for shell

Merging R value of intensities, of the data in the highest resolution shell, as a decimal.

For Example: 0.045

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Enter average I/sigma(I) for shell

Average I/sigma(I) of the data in the highest resolution shell.

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Select method used to determine the structure

Indicate which method was used to determine the structure. For example, MIR, SIRAS, Molecular Replacement, MAD, etc. If molecular replacement was used, please identify the starting model.It Other is chosen, state the method used in the next field.

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Enter other determination method used, if not one listed above

Name the method used to determine structure if not listed in previous question.

For Example: difference fourier methods

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Enter software used

Name the software program use in the structure determination.

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Enter starting model for molecular replacement

If molecular replacement was used, please give the starting model.

For Example: PDB entry 1GAF

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Enter remark

Give any remarks pertinent to the experiment itself here. This will become part of REMARK 200 in the PDB file.

For Example: Data were collected using the Weissenberg method.

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Are there any additional data sets?

If more than one dataset were collected, please choose yes, save and enter additional details below.

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Enter date of collection

Please provide the date that the experiment was carried out, as month and year or simply year if more appropriate. Use the format DD-MMM-YY. For example, 19-OCT-95, 08-APR-96

close

Enter temperature of experiment, in Kelvin

Give the temperature at which the data were collected, in Kelvin.

For Example: 287

close

Enter pH

Give the pH at which the crystals were grown.

For Example: 6.0

close

Enter number of crystals used in the experiment

The number of crystals that were used during data collection.

For Example: 4

close

Select type of radiation used

Indicate whether monochromatic or Laue radiation was used for the experiment.

close

Select name of synchrotron source

Name the synchrotron radiation source at which the experiment was carried out.

close

Enter beamline

Give the beamline on which the experiment was carried out. For instance, DW 32, BL6A2, X11, X12C, BW6, W32, etc.

For Example: PX9.6

close

Enter x-ray generator model

Name the model of x-ray generator used for the experiment. Several possibilities are: ELLIOT GX21, ELLIOT GX6, ENRAF-NONIUS FR78, MAX Science SR10, RIGAKU RU200, and the RIGAKU RU300.

For Example: Riguaku Ru3R

close

Enter wavelength or wavelength range (A)

Give the wavelength or wavelength range in Angstroms. The term 'white radiation' is allowed.

For Example: 1.5418 or 0.9790, 0.9005

close

Enter monochromator

Name the monochromator used. Types may include:

For Example: Ni filter

close

Enter optics

Describe the optics used. Optics may include:

For Example: mirrors

close

Enter detector type

Describe the detector used, such as RAXIS II, imaging plate, film, FAST area detector, etc.

For Example: CCD

close

Enter detector manufacturer

Name the manufacturer of the detector used, e.g., Enraf-Nonius, MSC, Rigaku, MarResearch, etc.

For Example: MarResearch

close