3X21
Crystal structure of Escherichia coli nitroreductase NfsB mutant T41L/N71S/F124W
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-06-08 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 95.410, 59.924, 220.063 |
| Unit cell angles | 90.00, 99.72, 90.00 |
Refinement procedure
| Resolution | 34.863 - 3.002 |
| R-factor | 0.212 |
| Rwork | 0.210 |
| R-free | 0.25590 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ds7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.127 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.050 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Number of reflections | 48758 | |
| Completeness [%] | 99.4 | 99.3 |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 277 | 0.1 M Sodium acetate trihydrate, 2%(v/v) Tacsimate, 16%(w/v) Polyethylene glycol 3350, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
