Mass: 18.015 Da / Num. of mol.: 127 / Source method: isolated from a natural source / Formula: H2O
Sequence details
N-TERMINAL TWO RESIDUES ARE NON-NATIVE, AND DERIVED FROM THE PROTEASE CLEAVAGE SITE FOLLOWING ...N-TERMINAL TWO RESIDUES ARE NON-NATIVE, AND DERIVED FROM THE PROTEASE CLEAVAGE SITE FOLLOWING REMOVAL OF AFFINITY- TAG
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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: 2.14 Å3/Da / Density % sol: 42.43 % / Description: NONE
Crystal grow
pH: 7.5 Details: 2.6 M AMMONIUM SULPHATE, 0.1 M TRIS.HCL PH 7.5 AND 0.2 M AMMONIUM BROMIDE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97 Å / Relative weight: 1
Reflection
Resolution: 1.75→37.7 Å / Num. obs: 12601 / % possible obs: 99.9 % / Observed criterion σ(I): 0 / Redundancy: 15.8 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 26.3
Reflection shell
Resolution: 1.75→1.81 Å / Redundancy: 16.3 % / Rmerge(I) obs: 0.42 / Mean I/σ(I) obs: 9.9 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
iMOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.75→37.7 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.911 / SU B: 5.049 / SU ML: 0.079 / Cross valid method: THROUGHOUT / ESU R: 0.128 / ESU R Free: 0.132 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2455
656
4.9 %
RANDOM
Rwork
0.18937
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obs
0.19204
12601
99.71 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK