Monochromator: Double Crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2→92.86 Å / Num. obs: 106273 / % possible obs: 99.2 % / Redundancy: 3.7 % / Biso Wilson estimate: 33.62 Å2 / Rsym value: 0.073 / Net I/σ(I): 11.4
Reflection shell
Resolution: 2→2.05 Å / Redundancy: 2.8 % / Mean I/σ(I) obs: 3.1 / Num. unique all: 7342 / Rsym value: 0.441 / % possible all: 94.3
-
Processing
Software
Name
Version
Classification
MOSFLM
datareduction
SCALA
4.2)
datascaling
MOLREP
phasing
REFMAC
refinement
CCP4
(SCALA)
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2→80.53 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.943 / SU B: 6.32 / SU ML: 0.092 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.141 / ESU R Free: 0.136 Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. CONTINUOUS DENSITY THAT WAS SIMILAR IN ALL FOUR NCS ACTIVE SITES WAS MODELED AS RESIDUE TYPE UNL, UNKNOWN LIGAND, WITH OXYGEN ATOMS, ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. CONTINUOUS DENSITY THAT WAS SIMILAR IN ALL FOUR NCS ACTIVE SITES WAS MODELED AS RESIDUE TYPE UNL, UNKNOWN LIGAND, WITH OXYGEN ATOMS, AND REFINED WITHOUT BUMPING RESTRAINTS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1939
2093
2 %
RANDOM
Rwork
0.14539
-
-
-
obs
0.14637
104062
99.09 %
-
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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