Monochromator: SI(111) MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9826 Å / Relative weight: 1
Reflection
Resolution: 1.55→38 Å / Num. obs: 41020 / % possible obs: 98.8 % / Observed criterion σ(I): 4.9 / Redundancy: 26.3 % / Biso Wilson estimate: 23.2 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 34.1
Reflection shell
Resolution: 1.55→1.6 Å / Redundancy: 14.4 % / Rmerge(I) obs: 0.64 / Mean I/σ(I) obs: 4.9 / % possible all: 90.2
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Processing
Software
Name
Version
Classification
XDS
datareduction
XSCALE
datascaling
HKL2MAP
phasing
ARP/wARP
phasing
REFMAC
5.2.0019
refinement
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.55→38.52 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.952 / SU B: 1.136 / SU ML: 0.042 / Cross valid method: THROUGHOUT / ESU R: 0.069 / ESU R Free: 0.069 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.194
2052
5 %
RANDOM
Rwork
0.173
-
-
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obs
0.174
38986
98.7 %
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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: MASK