A: PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN B: PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN C: PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN D: PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN E: PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN F: PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN G: PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN H: PENICILLIN BINDING PROTEIN TRANSPEPTIDASE DOMAIN PROTEIN hetero molecules
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9686 Å / Relative weight: 1
Reflection
Resolution: 2.1→38 Å / Num. obs: 45669 / % possible obs: 88.5 % / Observed criterion σ(I): 0 / Redundancy: 3.7 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 10.2
Reflection shell
Resolution: 2.1→2.21 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.51 / Mean I/σ(I) obs: 2.5 / % possible all: 95.4
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
XDS
datareduction
XSCALE
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.1→35.7 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.908 / SU B: 12.115 / SU ML: 0.146 / Cross valid method: THROUGHOUT / ESU R: 0.234 / ESU R Free: 0.208 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26252
2309
5.1 %
RANDOM
Rwork
0.20823
-
-
-
obs
0.21099
43316
88.41 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK