5G69
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 7-(2-(3-Fluorobenzylamino)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 | 2013-09-29 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.750, 94.810, 62.990 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.881 - 2.016 |
R-factor | 0.1664 |
Rwork | 0.165 |
R-free | 0.20330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lwa |
RMSD bond length | 0.004 |
RMSD bond angle | 1.001 |
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] | 49.670 | 2.070 |
High resolution limit [Å] | 2.020 | 2.020 |
Rmerge | 0.060 | 0.190 |
Number of reflections | 32377 | |
<I/σ(I)> | 10.1 | 3.8 |
Completeness [%] | 99.5 | 98.5 |
Redundancy | 3.7 | 3.2 |
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 |