Resolution: 2.4→2.44 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.613 / Mean I/σ(I) obs: 2.2 / Rsym value: 0.613 / % possible all: 100
-
Processing
Software
Name
Version
Classification
HKL-3000
datacollection
HKL-3000
SHELXD
phasing
SHELXE
modelbuilding
MLPHARE
phasing
DM
modelbuilding
RESOLVE
modelbuilding
ARP/wARP
modelbuilding
CCP4
modelbuilding
REFMAC
5.6.0070
refinement
Coot
modelbuilding
HKL-3000
datareduction
HKL-3000
datascaling
DM
phasing
RESOLVE
phasing
CCP4
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.4→50 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.927 / SU B: 9.644 / SU ML: 0.12 / Cross valid method: THROUGHOUT / ESU R: 0.229 / ESU R Free: 0.193 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21152
4978
5 %
RANDOM
Rwork
0.17134
-
-
-
obs
0.17334
94245
93.8 %
-
all
-
94245
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
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