Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.93 Å / Relative weight: 1
Reflection
Resolution: 1.3→20 Å / Num. obs: 31813 / % possible obs: 99.5 % / Observed criterion σ(I): 1 / Redundancy: 9.9 % / Rmerge(I) obs: 0.14 / Net I/σ(I): 13.1
Reflection shell
Resolution: 1.3→1.33 Å / Redundancy: 8.6 % / Rmerge(I) obs: 0.11 / Mean I/σ(I) obs: 2.8 / % possible all: 98.9
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
SOLVE
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.3→67.12 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.951 / SU B: 1.505 / SU ML: 0.029 / Cross valid method: THROUGHOUT / ESU R: 0.052 / ESU R Free: 0.05 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.192
1610
5.1 %
RANDOM
Rwork
0.16
-
-
-
obs
0.161
30242
99.3 %
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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: BABINET MODEL WITH MASK