Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.27 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.328
1
1
-0.500H+0.500K+L, 0.500H-0.500K+L, 0.500H+0.5
2
0.268
1
1
-0.500H-0.500K+L, -0.500H-0.500K-L, 0.500H-0.5
3
0.403
Reflection
Resolution: 2.5→33 Å / Num. obs: 5189 / % possible obs: 98.8 % / Observed criterion σ(I): 2 / Redundancy: 7.2 % / Rmerge(I) obs: 0.02 / Net I/σ(I): 17
Reflection shell
Resolution: 2.5→2.56 Å / Redundancy: 7.1 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 2.95 / % possible all: 96.8
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
XDS
datareduction
XSCALE
datascaling
SHARP
phasing
DM
phasing
BUCCANEER
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.49→33.79 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.932 / SU B: 24.582 / SU ML: 0.245 / Cross valid method: THROUGHOUT / ESU R: 0.103 / ESU R Free: 0.065 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27384
252
4.6 %
RANDOM
Rwork
0.20466
-
-
-
obs
0.20838
5189
98.82 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK