Monochromator: Si111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97372 Å / Relative weight: 1
Reflection
Resolution: 1.499→50 Å / Num. obs: 28852 / % possible obs: 98.2 % / Redundancy: 8.6 % / Rmerge(I) obs: 0.054 / Net I/σ(I): 17.6
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Diffraction-ID
% possible all
1.499-1.55
3.5
0.331
1
85.2
1.55-1.62
4.8
0.278
1
97.1
1.62-1.69
7
0.246
1
100
1.69-1.78
9.8
0.182
1
100
1.78-1.89
10
0.127
1
100
1.89-2.04
10
0.085
1
100
2.04-2.24
10
0.065
1
100
2.24-2.56
10.1
0.054
1
100
2.56-3.23
10
0.054
1
100
3.23-50
9.8
0.041
1
99.2
-
Phasing
Phasing
Method: SAD
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
SHELX
phasing
REFMAC
refinement
PDB_EXTRACT
3.11
dataextraction
HKL-2000
datacollection
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.499→42.21 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.964 / Occupancy max: 1 / Occupancy min: 0.12 / SU B: 0.985 / SU ML: 0.038 / SU R Cruickshank DPI: 0.0615 / Cross valid method: THROUGHOUT / ESU R: 0.061 / ESU R Free: 0.064 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18827
1458
5.1 %
RANDOM
Rwork
0.16204
-
-
-
obs
0.16336
27365
98.1 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK