Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.93 Å / Relative weight: 1
Reflection
Resolution: 1.6→67 Å / Num. obs: 9041 / % possible obs: 100 % / Observed criterion σ(I): 2 / Redundancy: 12 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 6.3
Reflection shell
Resolution: 1.6→1.69 Å / Rmerge(I) obs: 0.37 / Mean I/σ(I) obs: 2 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
HKL2Map
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.6→50 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.951 / SU B: 1.63 / SU ML: 0.058 / Cross valid method: THROUGHOUT / ESU R: 0.086 / ESU R Free: 0.085 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22
3962
5 %
RANDOM
Rwork
0.196
-
-
-
obs
0.197
74912
99.9 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK