6B2F
Phosphotriesterase variant S5 + TS analogue
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 | 2016-03-01 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 84.660, 85.020, 87.940 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.562 - 1.775 |
| R-factor | 0.1974 |
| Rwork | 0.196 |
| R-free | 0.22950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4cpc |
| RMSD bond length | 0.014 |
| RMSD bond angle | 0.980 |
| Data reduction software | iMOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 30.562 |
| High resolution limit [Å] | 1.770 |
| Number of reflections | 60736 |
| <I/σ(I)> | 6.9 |
| Completeness [%] | 98.2 |
| Redundancy | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100 mM MES, 10% 2-methane-2,4-pentanediol, 4 molar equivalent HLN |
