Monochromator: chanel CUT Si (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9797 Å / Relative weight: 1
Reflection
Resolution: 2.3→45.59 Å / Num. obs: 22869 / % possible obs: 98.15 % / Redundancy: 3.7 % / Rmerge(I) obs: 0.086 / Net I/σ(I): 3.7
Reflection shell
Resolution: 2.3→2.42 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.403 / Mean I/σ(I) obs: 2.2 / % possible all: 91
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0107
refinement
XDS
12.6.2010
datareduction
SCALA
3.3.9
datascaling
PHASER
2.2.1
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: OXA-10 Resolution: 2.3→45.59 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.908 / Cross valid method: THROUGHOUT / ESU R: 0.333 / ESU R Free: 0.243 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24787
1228
5.1 %
RANDOM
Rwork
0.18893
-
-
-
obs
0.19198
22869
98.15 %
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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