Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97911 Å / Relative weight: 1
Reflection
Resolution: 2.17→19.8 Å / Num. obs: 52327 / % possible obs: 98.8 % / Observed criterion σ(I): 3 / Redundancy: 6.8 % / Biso Wilson estimate: 37.99 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 11
Reflection shell
Resolution: 2.17→2.3 Å / Redundancy: 3.2 % / Rmerge(I) obs: 0.44 / Mean I/σ(I) obs: 3 / % possible all: 95.4
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
XDS
datareduction
XSCALE
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.17→19.78 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.95 / SU B: 9.11 / SU ML: 0.118 / Cross valid method: THROUGHOUT / ESU R: 0.214 / ESU R Free: 0.166 / 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
0.19681
2664
5.1 %
RANDOM
Rwork
0.16324
-
-
-
obs
0.16494
49650
99.32 %
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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