Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97947 Å / Relative weight: 1
Reflection
Resolution: 1.85→47.29 Å / Num. obs: 82603 / % possible obs: 99.8 % / Redundancy: 6.8 % / Rmerge(I) obs: 0.102 / Net I/σ(I): 14
Reflection shell
Resolution: 1.85→1.89 Å / Redundancy: 6.8 % / Rmerge(I) obs: 0.871 / Mean I/σ(I) obs: 2.4 / % possible all: 99.4
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
Coot
modelbuilding
PHENIX
modelbuilding
PHASER
phasing
Aimless
datascaling
XDS
dataprocessing
MAR345dtb
datacollection
Refinement
Resolution: 1.85→45 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.947 / SU B: 4.641 / SU ML: 0.073 / Cross valid method: THROUGHOUT / ESU R: 0.104 / ESU R Free: 0.106 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19591
4080
4.9 %
RANDOM
Rwork
0.15907
-
-
-
obs
0.16088
78448
99.73 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK