Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1
1
2
1
1
Reflection
Resolution: 2.7→28.91 Å / Num. obs: 6505 / % possible obs: 100 % / Redundancy: 12 % / Rmerge(I) obs: 0.105 / Net I/σ(I): 24.11
Reflection shell
Resolution: 2.7→2.8 Å / Redundancy: 12.3 % / Rmerge(I) obs: 0.453 / Mean I/σ(I) obs: 6.33 / CC1/2: 0.949 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
HKL-2000
datareduction
HKL-2000
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.7→28.91 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.89 / SU B: 8.675 / SU ML: 0.181 / Cross valid method: THROUGHOUT / ESU R: 0.371 / ESU R Free: 0.288 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25395
643
9.9 %
RANDOM
Rwork
0.19189
-
-
-
obs
0.19786
5847
99.89 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å