Resolution: 1.3→1.32 Å / Redundancy: 8.1 % / Rmerge(I) obs: 0.779 / Mean I/σ(I) obs: 2.1 / Num. unique all: 2085 / Rsym value: 0.779 / % possible all: 100
-
Processing
Software
Name
Version
Classification
HKL-2000
datacollection
HKL-3000
SOLVE/RESOLVE
phasing
SHELXD
phasing
SHELXE
modelbuilding
MLPHARE
phasing
DM
modelbuilding
ARP/wARP
modelbuilding
REFMAC
5.7.0029
refinement
HKL-2000
datareduction
HKL-3000
datascaling
DM
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.3→29.83 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.968 / SU B: 1.339 / SU ML: 0.028 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.044 / ESU R Free: 0.046 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.16942
2142
5 %
RANDOM
Rwork
0.1332
-
-
-
obs
0.13501
40351
99.84 %
-
all
-
40351
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK