5WCQ
Phosphotriesterase variant S2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-02-09 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 85.233, 85.476, 88.215 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.197 - 1.576 |
R-factor | 0.1619 |
Rwork | 0.160 |
R-free | 0.19340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4pcp |
RMSD bond length | 0.014 |
RMSD bond angle | 1.439 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.200 | 1.600 |
High resolution limit [Å] | 1.750 | 1.580 |
Rmerge | 0.030 | |
Number of reflections | 65611 | |
<I/σ(I)> | 21.89 | 2 |
Completeness [%] | 100.0 | 92.3 |
Redundancy | 2 | 12.2 |
CC(1/2) | 0.999 | 0.495 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100 mM NaCacodylate, 10% 2-methane-2,4-pentanediol |