Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 1.16→58.53 Å / Num. obs: 89826 / % possible obs: 96.9 % / Observed criterion σ(I): 1 / Redundancy: 3.1 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 16.9
Reflection shell
Resolution: 1.16→1.23 Å / Redundancy: 3 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 1.9 / % possible all: 98.5
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
MOSFLM
datareduction
SCALA
datascaling
SOLVE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.16→58.53 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.978 / SU B: 0.573 / SU ML: 0.012 / Cross valid method: THROUGHOUT / ESU R: 0.021 / ESU R Free: 0.02 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.U VALUES REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.12964
4445
4.9 %
RANDOM
Rwork
0.12192
-
-
-
obs
0.12231
85370
96.86 %
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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