3PXV
Crystal structure of a Nitroreductase with bound FMN (Dhaf_2018) from Desulfitobacterium hafniense DCB-2 at 2.30 A resolution
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-07-23 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.261, 81.577, 161.754 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.730 - 2.300 |
R-factor | 0.1773 |
Rwork | 0.174 |
R-free | 0.23520 |
Structure solution method | SAD |
RMSD bond length | 0.014 |
RMSD bond angle | 1.518 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.15) |
Phasing software | SHELX |
Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 28.730 | 28.730 | 2.360 |
High resolution limit [Å] | 2.300 | 10.290 | 2.300 |
Rmerge | 0.070 | 0.666 | |
Total number of observations | 1907 | 9349 | |
Number of reflections | 36709 | ||
<I/σ(I)> | 6.8 | 14.2 | 1.8 |
Completeness [%] | 99.5 | 94.4 | 96.2 |
Redundancy | 4.6 | 4.2 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 277 | 20.00% polyethylene glycol 3350, 0.20M ammonium dihydrogen phosphate, No Buffer pH 4.6, 0.001 M flavin mononucleotide (FMN), NANODROP', VAPOR DIFFUSION, SITTING DROP, temperature 277K |