Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9163 Å / Relative weight: 1
Reflection
Resolution: 2→48.73 Å / Num. obs: 73408 / % possible obs: 100 % / Redundancy: 26.8 % / CC1/2: 0.998 / Net I/σ(I): 12.8
Reflection shell
Resolution: 2→2.04 Å / Redundancy: 28 % / Mean I/σ(I) obs: 1.6 / Num. unique obs: 4477 / CC1/2: 0.62 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
Aimless
datascaling
SHELXCD
phasing
SHELXE
modelbuilding
ARP/wARP
modelbuilding
BUCCANEER
modelbuilding
Coot
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 2→48.73 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.946 / SU B: 4.424 / SU ML: 0.115 / Cross valid method: THROUGHOUT / ESU R: 0.157 / ESU R Free: 0.142 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21534
3667
5 %
RANDOM
Rwork
0.18171
-
-
-
obs
0.18341
69738
99.96 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK