Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97625 Å / Relative weight: 1
Reflection
Resolution: 1.93→76.08 Å / Num. obs: 72694 / % possible obs: 99.6 % / Redundancy: 6.5 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 12.8
Reflection shell
Resolution: 1.93→1.98 Å / Redundancy: 6.3 % / Rmerge(I) obs: 0.79 / Mean I/σ(I) obs: 2.1 / % possible all: 96.7
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Processing
Software
Name
Version
Classification
xia2
datareduction
XDS
datareduction
Aimless
datascaling
SHELX
phasing
ARP/wARP
phasing
REFMAC
5.8.0073
refinement
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.93→76.08 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.947 / SU B: 4.098 / SU ML: 0.114 / Cross valid method: THROUGHOUT / ESU R: 0.15 / ESU R Free: 0.147 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2416
3690
5.1 %
RANDOM
Rwork
0.19399
-
-
-
obs
0.19637
68961
99.61 %
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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