Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.95→90.7 Å / Num. obs: 72557 / % possible obs: 99.4 % / Redundancy: 4.9 % / Biso Wilson estimate: 14.8 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.099 / Net I/σ(I): 10.1
Reflection shell
Resolution: 1.95→2 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.213 / Mean I/σ(I) obs: 3.8 / Num. unique obs: 4318 / CC1/2: 0.941 / % possible all: 95.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
Aimless
6.5.013
datascaling
PHASER
6.5.013
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: homology model Resolution: 1.95→22.9 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.923 / SU B: 3.616 / SU ML: 0.104 / Cross valid method: THROUGHOUT / ESU R: 0.194 / ESU R Free: 0.155 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22327
3580
4.9 %
RANDOM
Rwork
0.20017
-
-
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obs
0.20133
68969
99.2 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å