4D7H
Structure of Bacillus subtilis nitric oxide synthase in complex with 7-(2-(3-(3-Fluorophenyl(propylamino)ethyl))quinolin-2- amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-09-19 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 80.870, 94.670, 62.837 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.619 - 2.020 |
| R-factor | 0.1875 |
| Rwork | 0.185 |
| R-free | 0.23770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4lwa |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.177 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.620 | 2.070 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.130 | 0.570 |
| Number of reflections | 32128 | |
| <I/σ(I)> | 10.1 | 1.6 |
| Completeness [%] | 99.5 | 97.5 |
| Redundancy | 5.2 | 3 |
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 |
