8P7U
The impact of molecular variants, crystallization conditions and space group on structure-ligand complexes: A case study on Bacterial Phosphotriesterase Variants and complexes
Replaces: 6G23Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-01-07 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 1.27242 |
Spacegroup name | P 43 21 2 |
Unit cell lengths | 69.690, 69.690, 187.070 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 18.120 - 1.380 |
R-factor | 0.171 |
Rwork | 0.171 |
R-free | 0.18000 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.018 |
Data reduction software | HKL-3000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX ((1.15.2_3472: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 18.120 | 1.420 |
High resolution limit [Å] | 1.376 | 1.380 |
Rpim | 0.051 | 0.274 |
Number of reflections | 96151 | 9438 |
<I/σ(I)> | 6.87 | |
Completeness [%] | 99.2 | 98.7 |
Redundancy | 6.5 | |
CC(1/2) | 0.992 | 0.776 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 1.5M (NH4)2SO4 12% Glycerol 0.1M Tris pH=8.0 |