5G6J
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-((3-(2-(Methylamino)ethyl)phenoxy)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 | 80.800, 95.010, 62.210 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 33.882 - 1.880 |
R-factor | 0.1589 |
Rwork | 0.157 |
R-free | 0.19110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lwa |
RMSD bond length | 0.009 |
RMSD bond angle | 1.288 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.180 | 1.920 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.050 | 0.690 |
Number of reflections | 39424 | |
<I/σ(I)> | 14.7 | 2.3 |
Completeness [%] | 99.4 | 99.5 |
Redundancy | 5.5 | 5.7 |
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 |