Mass: 18.015 Da / Num. of mol.: 949 / Source method: isolated from a natural source / Formula: H2O
Sequence details
OUR CONSTRUCT CONTAINS AN N-TERMINAL HEXAHISTIDINE SEQUENCE AND A LINKER REGION. THE CONFLICT ...OUR CONSTRUCT CONTAINS AN N-TERMINAL HEXAHISTIDINE SEQUENCE AND A LINKER REGION. THE CONFLICT ANNOTATED BELOW HAS BEEN ANNOTATED IN THE UNIPROT ENTRY AS COMING FROM EMBL ENTRY AAD32545.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.19 Å3/Da / Density % sol: 43.38 % / Description: NONE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.972 Å / Relative weight: 1
Reflection
Resolution: 1.6→40 Å / Num. obs: 139849 / % possible obs: 98.4 % / Observed criterion σ(I): 0 / Redundancy: 14.5 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 21.8
Reflection shell
Resolution: 1.6→1.8 Å / Redundancy: 14.9 % / Rmerge(I) obs: 0.34 / Mean I/σ(I) obs: 9.14 / % possible all: 97.4
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
XDS
datareduction
XSCALE
datascaling
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.6→39.87 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.952 / SU B: 1.156 / SU ML: 0.043 / Cross valid method: THROUGHOUT / ESU R: 0.074 / ESU R Free: 0.074 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.179
5594
4 %
RANDOM
Rwork
0.153
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obs
0.154
134254
100 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK