5G6D
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(((3-(Dimethylamino)benzyl)amino)methyl)quinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-07-31 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.680, 95.170, 62.230 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.771 - 1.821 |
R-factor | 0.1584 |
Rwork | 0.157 |
R-free | 0.18920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lwa |
RMSD bond length | 0.011 |
RMSD bond angle | 1.464 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.800 | 1.860 |
High resolution limit [Å] | 1.820 | 1.820 |
Rmerge | 0.040 | 0.630 |
Number of reflections | 43528 | |
<I/σ(I)> | 21.9 | 2.6 |
Completeness [%] | 99.4 | 96.2 |
Redundancy | 5.5 | 5.3 |
CC(1/2) | 1.000 | 0.882 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.6 | 298 | 60 MM BIS-TRIS METHANE, 40 MM CITRIC ACID, 20% PEG3350, 1.9% 1-PROPANOL, PH 7.6, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K |