3T1G
Engineering of organophosphate hydrolase by computational design and directed evolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-09-02 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.977 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 47.391, 77.592, 94.972 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.400 - 2.350 |
| R-factor | 0.1925 |
| Rwork | 0.189 |
| R-free | 0.24993 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1fkw |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.122 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.430 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.065 | 0.303 |
| Number of reflections | 14900 | |
| <I/σ(I)> | 31.3 | 5.4 |
| Completeness [%] | 98.0 | 91.4 |
| Redundancy | 10.1 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 0.1 M Tris-HCl, 0.2 M calcium acetate, 20% PEG3000, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
