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NCS (Non-Crystallographic Symmetry)

Specify transformations needed to generate or describe coordinates related by non-crystallographic symmetry. These transformations must be in the axial system of the submitted coordinates. Repeat this block for each non-crystallographic symmetry transformation.


Is the asymmetric unit complete in the submitted coordinate file?: YES
NO
   
Is there any non-crystallographic symmetry in this structure?: YES
NO
   

You may duplicate this section with or without the data by selecting the proper radio button followed by the Save button.
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Enter initial NCS residue:   e.g. HIS A 1234 C or his A -123
Enter terminal NCS residue:   e.g. his A 4567 C or HIS A -456
Enter NCS matrix (M):   e.g. -1.000000 -0.029000 -0.004000 -0.024000 0.725000 0.689000 -0.017000 0.689000 -0.725000
Enter NCS vector (V):   e.g. 52.963 0.53900 0.40300
Enter remark describing transformation: e.g. transformation relates chain C to chain A

If the residues generated by this transformation are present in the coordinate file, identify the generated segment or chain and give the RMSD between the reference coordinates and the generated coordinates

Enter initial residue: e.g. HIS A 1234 C or his A -123
Enter terminal residue: e.g. HIS A 4567 C or his A -456
Enter RMSD: e.g. 0.360

Is the asymmetric unit complete in the submitted coordinate file?

If the submitted coordinate file does not contain the complete asymmetric unit, the PDBe will generate the coordinates needed to complete it, using the given transformation. The wwPDB entry will contain the complete asymmetric unit.

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Is there any non-crystallographic symmetry in this structure?

Please indicate if chains in the deposited entry are related by non-crystallographic symmetry. If you choose yes, then you will be prompted for additional information regarding the NCS matrices and residue ranges between the NCS-related chains.

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Enter initial NCS residue

Identify the initial residue of the segment to be transformed. Give residue name, chain identifier, sequence number, and insertion code as necessary. Positive sequence numbers may be 4 digits in length while negative sequence numbers may only have 3 digits.

For example, HIS A 1 is the histidine in chain A, sequence number 1 with no insertion code.

Example: HIS A 1

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Enter terminal NCS residue

Identify the terminal residue of the segment to be transformed. Give residue name, chain identifier, sequence number and insertion code as necessary.Positive sequence numbers may be 4 digits in length while negative sequence numbers may only have 3 digits.

For example, LYS A 213 A is the lysine in chain A, sequence number 213 with insertion code A.

Example: LYS A 4567 or LYS A -456

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Enter NCS matrix (M)

Present the transformation as a 3x3 matrix. This transformation must operate on the submitted coordinates. It will be transformed by PDBe to operate in the coordinate system of the distributed entry as follows:

[11] [12] [13]   (Xsubmitted)   [V1]   (Xsubmitted') 
[21] [22] [23] x (Ysubmitted) + [V2] = (Ysubmitted') 
[31] [32] [33]   (Zsubmitted)   [V3]   (Zsubmitted') 
              

Example: -1.000000 -0.029000 -0.004000 -0.024000 0.725000 0.689000 -0.017000 0.689000 -0.725000

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Enter NCS vector (V)

Enter the values for the translations which need to be applied to the matrix given above.

Example: 52.963 0.53900 0.40300

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Enter remark describing transformation

Each transformation should have an explanatory remark.

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Enter initial residue

Identify the initial residue of the generated segment. Give residue name, chain identifier, sequence number and insertion code.

Example: HIS C 1 ?

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Enter terminal residue

Identify the final residue of the generated segment. Give residue name, chain identifier, sequence number and insertion code.Positive sequence numbers may be 4 digits in length while negative sequence numbers may only have 3 digits.

Example: LYS C 4567 ?

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Enter RMSD

Give the RMSD between the coordinates actually generated and the submitted coordinates for the segment generated by the non-crystallographic symmetry transformation.

Example: 0.360

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