3X22
Crystal structure of Escherichia coli nitroreductase NfsB mutant N71S/F123A/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 41 21 2 |
Unit cell lengths | 57.075, 57.075, 263.611 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.728 - 2.001 |
R-factor | 0.2087 |
Rwork | 0.206 |
R-free | 0.24180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ds7 |
RMSD bond length | 0.005 |
RMSD bond angle | 0.685 |
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 | 2.030 |
High resolution limit [Å] | 2.000 | 2.000 |
Number of reflections | 29125 | |
Completeness [%] | 95.3 | 93.4 |
Redundancy | 8.9 |
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 |