Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92 Å / Relative weight: 1
Reflection
Resolution: 1.76→48.62 Å / Num. obs: 96595 / % possible obs: 98.4 % / Redundancy: 7.4 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 12.6
Reflection shell
Resolution: 1.76→1.81 Å / Redundancy: 7.6 % / Rmerge(I) obs: 0.91 / Mean I/σ(I) obs: 1.9 / % possible all: 96.6
-
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: 1.76→48.62 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.95 / SU B: 2.978 / SU ML: 0.09 / Cross valid method: THROUGHOUT / ESU R: 0.116 / ESU R Free: 0.116 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23695
4827
5 %
RANDOM
Rwork
0.19948
-
-
-
obs
0.20137
91724
98.31 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK