4UG7
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3,5-bis(2-(6-amino-4-methylpyridin-2-yl)ethyl)benzonitrile
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 | 2011-12-04 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.444, 95.046, 62.947 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.917 - 1.760 |
R-factor | 0.1655 |
Rwork | 0.164 |
R-free | 0.18940 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.008 |
RMSD bond angle | 1.283 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.570 | 1.790 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.050 | 0.110 |
Number of reflections | 48479 | |
<I/σ(I)> | 20 | 6.5 |
Completeness [%] | 99.8 | 98.9 |
Redundancy | 4.8 | 6.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 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 |