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Crystal and System

Unit-cell data and coordinate system information. All wwPDB coordinate entries are released in an orthogonal coordinate frame, in Angstroms. All submissions must have this section completed.


Unit Cell and Crystal Data

Provide the unit cell information for your crystal.

Enter a (Angstroms):   e.g. 41.67
Enter b (Angstroms):   e.g. 51.20
Enter c (Angstroms):   e.g. 173.30
Enter alpha (degrees) :   e.g. 90.00
Enter beta (degrees) :   e.g. 90.00
Enter gamma (degrees):   e.g. 90.00
Enter space group:   e.g. P 21 21 21
Enter Z-value: e.g. 4
Is this a non-standard space group or setting?: YES
NO
   
Enter Percent solvent content (Vs): e.g. 49
Enter Matthews coefficient (Vm): e.g. 2.6
Enter crystallization conditions:  

Coordinate System

Describe the coordinates and the coordinate frame used for the data being sent. If you are submitting coordinates in a non-standard frame, or you wish to have the released coordinates in a frame other than that submitted, you must provide the appropriate transformations and descriptions.

Choose number 1 below if the structure being reported is the result of an NMR experiment, theoretical modeling study, or fiber diffraction of a fiber (not polycrystalline) sample, the SCALE record will contain the identity.

Choose the best description of the coordinates being submitted, click on 'Save', then provide the needed transformations.

choose:: 1. Orthogonal coordinates in Angstroms, in default axial system, i.e., wwPDB format (ORIGX to be the identity, SCALE to be the default.)
2. Fractional crystallographic coordinates, released entry to be in the wwPDB default frame. (ORIGX to be the default value and SCALE to be the identity.)
3. Fractional crystallographic coordinates, released entry to be in the specified orthogonal Angstrom frame. (ORIGX to be provided, SCALE to be the identity.)
4. Orthogonal coordinates in default axial system, but the entry is to be in some other frame. (ORIGX to be provided, SCALE to be the default.)
5. Coordinates in non-standard axial system, e.g., Angstroms along cell edge. (Both ORIGX and SCALE to be provided.) This option is automatically chosen when AutoDep is populated from a submitted file or released entry.
   

Enter a (Angstroms)

Cell length of side a of the unit cell.

For Example:41.67

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Enter b (Angstroms)

Cell length of side b of the unit cell.

For Example:51.21

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Enter c (Angstroms)

Cell length of side c of the unit cell.

For Example:173.30

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Enter alpha (degrees)

Measure of cell angle alpha.

For Example:90.00

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Enter beta (degrees)

Measure of cell angle beta.

For Example:90.00

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Enter gamma (degrees)

Measure of cell angle gamma.

For Example:90.00

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Enter space group

Please give the space group name using the expanded Hermann-Mauguin symbols, with spaces between the symmetry elements.

CCP4symop library

For Example:P 21 21 2, P 1 21 1

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Enter Z-value

The Z-value is the number of polymeric chains in a unit cell. In the case of heteropolymers, Z is the number of occurrences of the most populous chain.

As an example, given two chains A and B, each with a different sequence, and the space group P2 that has 2 equipoints in the standard unit cell, the following table gives the correct Z-value.

            

Asymmetric Unit Content | Z-value

------------------------------------

A 2

AA 4

AB 2

AABB 4

------------------------------------

For Example: 4

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Is this a non-standard space group or setting?

If you used a non-standard space group or setting, you must indicate so here by clicking on the Yes button. Give the symmetry operators below so that we can properly validate your structure.

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Enter symmetry operators for non-standard space group or setting, separated by semicolons

If you have used a non-standard setting, please provide the relevant symmetry operators. Use the semicolon (;) to separate each operator. The wwPDB will use these operators during validation of your coordinate entry.

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Describe the setting or unusual unit cell data

Please give the setting, or explain any unusual unit cell data being presented. This will appear as REMARK 285 in your entry.

For Example:The space group setting used in this entry is the first setting, z-axis unique.

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Enter Percent solvent content (Vs)

Please give the solvent content of the crystal.

For Example:49

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Enter Matthews coefficient (Vm)

Please give the Matthews coefficient for your crystal, in Angstroms**3/DA.

For Example:2.6

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Enter crystallization conditions

Please describe the salient details of the crystallization experiment.

For Example:Protein was crystallized from 20% PEG 4000, 10% isopropanol, 100 mM HEPES, pH 7.5; then soaked in 20 mM MgCl2.

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Coordinate System

1. Orthogonal coordinates in Angstroms, in default axial system, i.e., wwPDB format (ORIGX to be the identity, SCALE to be the default.)

Choose this if you are submitting orthogonal coordinates in Angstroms and in respect to the default axial system. ORIGX and SCALE records will be given default values. This is the standard PDB format.

2. Fractional crystallographic coordinates, released entry to be in the PDB default frame.(ORIGX to be the default value and SCALE to be the identity.)

If you are submitting fractional coordinates, and you want the entry to be in the default orthogonal Angstrom frame, choose this button. The ORIGX will be the default value and SCALE will be the identity in the entry.

3. Fractional crystallographic coordinates, released entry to be in the specified orthogonal Angstrom frame. (ORIGX to be provided, SCALE to be the identity.)

Choose this if your are submitting fractional coordinates and you want the entry to be in an orthogonal Angstrom frame OTHER than the default frame. Provide the transformation to convert the submitted coordinates to the desired non-standard axial frame. SCALE will be the identity.

4. Orthogonal coordinates in default axial system, but the entry is to be in some other frame. (ORIGX to be provided, SCALE to be the default.)

Choose this if you are submitting orthogonal coordinates in the default axial system, but you want the entry to present some other axial system. Supply a descriptive remark and complete the ORIGX section.

5. Coordinates in non-standard axial system, e.g., Angstroms along cell edge. (Both ORIGX and SCALE to be provided.) This option is automatically chosen when AutoDep is populated from a submitted file or released entry.

Choose this if the submitted coordinates are in some other axial system. Supply a descriptive remark and complete the ORIGX and SCALE sections.

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