Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.6→48.56 Å / Num. obs: 14588 / % possible obs: 100 % / Observed criterion σ(I): -2 / Redundancy: 14.4 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 15.3
Reflection shell
Resolution: 2.6→2.72 Å / Redundancy: 14.8 % / Rmerge(I) obs: 0.97 / Mean I/σ(I) obs: 2.8 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: TO BE DEPOSITED Resolution: 2.6→48.56 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.949 / SU B: 23.391 / SU ML: 0.205 / Cross valid method: THROUGHOUT / ESU R: 0.256 / ESU R Free: 0.224 / 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
0.24894
753
5.2 %
RANDOM
Rwork
0.2093
-
-
-
obs
0.21112
13770
99.84 %
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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