Monochromator: Double-crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.11587 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.79
1
1
-H, -K, H+L
2
0.21
Reflection
Resolution: 1.25→38.1 Å / Num. obs: 21799 / % possible obs: 90.9 % / Redundancy: 3.7 % / Biso Wilson estimate: 14.2 Å2 / Rmerge(I) obs: 0.044 / Net I/σ(I): 26.9
Reflection shell
Resolution: 1.25→1.29 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.267 / Mean I/σ(I) obs: 4 / Num. unique obs: 1366 / % possible all: 58.2
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: NMR model Resolution: 1.25→16.78 Å / Cor.coef. Fo:Fc: 0.979 / Cor.coef. Fo:Fc free: 0.975 / SU B: 1.172 / SU ML: 0.025 / Cross valid method: THROUGHOUT / ESU R: 0.009 / ESU R Free: 0.008 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.14762
1064
4.9 %
RANDOM
Rwork
0.13221
-
-
-
obs
0.13302
20733
90.82 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å