Monochromator: GRAPHITE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9184 Å / Relative weight: 1
Reflection
Resolution: 1.8→50 Å / Num. obs: 126052 / % possible obs: 98.6 % / Observed criterion σ(I): 2 / Redundancy: 5.1 % / Rmerge(I) obs: 0.11 / Net I/σ(I): 10.4
Reflection shell
Resolution: 1.8→1.85 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.59 / Mean I/σ(I) obs: 2 / % possible all: 97
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
HKL
datareduction
SCALEPACK
datascaling
SHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.8→35.8 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.943 / SU B: 6.052 / SU ML: 0.098 / Cross valid method: THROUGHOUT / ESU R: 0.128 / ESU R Free: 0.129 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2196
6310
5 %
RANDOM
Rwork
0.16807
-
-
-
obs
0.1707
119356
98.27 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK