4UGJ
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino) ethyl)amino)benzonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-03-17 |
Detector | DECTRIS PILATUS 6M |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.478, 94.663, 62.764 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.032 - 1.780 |
R-factor | 0.1795 |
Rwork | 0.178 |
R-free | 0.21060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.011 |
RMSD bond angle | 1.407 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.030 | 1.820 |
High resolution limit [Å] | 1.780 | 1.780 |
Rmerge | 0.070 | |
Number of reflections | 46671 | |
<I/σ(I)> | 13.6 | 0.9 |
Completeness [%] | 99.9 | 99.4 |
Redundancy | 6.6 | 6.4 |
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 |