Resolution: 1.94→2.01 Å / Redundancy: 3 % / Rmerge(I) obs: 0.529 / Mean I/σ(I) obs: 2.8 / Rsym value: 0.529 / % possible all: 97.8
-
Processing
Software
Name
Version
Classification
ADSC
Quantum
datacollection
MOLREP
phasing
REFMAC
5.5.0110
refinement
HKL-2000
datareduction
SCALA
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.94→36.88 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.926 / SU B: 4.121 / SU ML: 0.118 / Cross valid method: THROUGHOUT / ESU R: 0.181 / ESU R Free: 0.167 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25452
2395
5 %
RANDOM
Rwork
0.20805
-
-
-
obs
0.2104
45131
96.97 %
-
all
-
46551
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK