Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9989 Å / Relative weight: 1
Reflection
Resolution: 1.4→47.14 Å / Num. obs: 31067 / % possible obs: 99.9 % / Observed criterion σ(I): 1 / Redundancy: 8.8 % / Biso Wilson estimate: 14.6 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 8.3
Reflection shell
Resolution: 1.4→1.48 Å / Redundancy: 8.7 % / Rmerge(I) obs: 0.28 / Mean I/σ(I) obs: 2.7 / % possible all: 99.9
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
MOSFLM
datareduction
SCALA
datascaling
Auto-Rickshaw
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.4→47.14 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.958 / SU B: 1.803 / SU ML: 0.033 / Cross valid method: THROUGHOUT / ESU R: 0.061 / ESU R Free: 0.061 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES RESIDUAL ONLY. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS. ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.17271
1662
5.1 %
RANDOM
Rwork
0.14927
-
-
-
obs
0.15044
31067
99.89 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK