Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.85→37.3 Å / Num. obs: 26228 / % possible obs: 98.7 % / Observed criterion σ(I): -3 / Redundancy: 2.86 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 8.41
Reflection shell
Resolution: 1.85→1.96 Å / Redundancy: 2.81 % / Rmerge(I) obs: 0.42 / Mean I/σ(I) obs: 1.96 / % possible all: 98
-
Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
XDS
datareduction
XDS
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.85→37.29 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.912 / SU B: 6.771 / SU ML: 0.099 / Cross valid method: THROUGHOUT / ESU R: 0.15 / ESU R Free: 0.146 / 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
0.23875
1309
5 %
RANDOM
Rwork
0.18521
-
-
-
obs
0.18786
24829
99.6 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK