8QYG
Crystal structure of Nitroreductase from Bacillus tequilensis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-04-14 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9655 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.472, 84.279, 100.606 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.500 - 1.150 |
R-factor | 0.12431 |
Rwork | 0.123 |
R-free | 0.14907 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.013 |
RMSD bond angle | 1.811 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 46.500 | 1.170 |
High resolution limit [Å] | 1.150 | 1.150 |
Rmerge | 0.075 | 0.575 |
Rmeas | 0.088 | 0.679 |
Rpim | 0.044 | 0.354 |
Total number of observations | 26982 | |
Number of reflections | 157718 | 7745 |
<I/σ(I)> | 10 | 1.9 |
Completeness [%] | 99.6 | |
Redundancy | 3.8 | 3.5 |
CC(1/2) | 0.998 | 0.760 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 294 | 0.2 M Magnesium chloride, 20% PEG3350, MES buffer Ph 6.0 |