Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9787 Å / Relative weight: 1
Reflection
Resolution: 2.72→59.42 Å / Num. obs: 73275 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 6.7 % / Rmerge(I) obs: 0.11 / Net I/σ(I): 12.3
Reflection shell
Resolution: 2.72→2.8 Å / Redundancy: 7 % / Rmerge(I) obs: 0.81 / Mean I/σ(I) obs: 2.3 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
xia2
datareduction
xia2
datascaling
PHENIX
AUTOSOLVE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.72→58.61 Å / Cor.coef. Fo:Fc: 0.926 / Cor.coef. Fo:Fc free: 0.91 / SU B: 19.221 / SU ML: 0.184 / Cross valid method: THROUGHOUT / ESU R: 0.399 / ESU R Free: 0.245 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED DURING REFINEMENT. THE COMMAND NCSR LOCAL WAS USED AS PART OF REFMAC V 5.6.0117.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2169
3691
5 %
RANDOM
Rwork
0.20473
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-
-
obs
0.20535
69581
99.92 %
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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: BABINET MODEL WITH MASK