4D3M
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(2-(4-methyl-6-(methylamino)pyridin-2-yl)ethyl)benzonitrile
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 QUANTUM 315 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.380, 95.697, 63.070 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.662 - 1.741 |
R-factor | 0.1678 |
Rwork | 0.167 |
R-free | 0.18780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lwa |
RMSD bond length | 0.007 |
RMSD bond angle | 1.222 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 52.660 | 1.770 |
High resolution limit [Å] | 1.740 | 1.740 |
Rmerge | 0.080 | 0.400 |
Number of reflections | 50162 | |
<I/σ(I)> | 10.6 | 2.3 |
Completeness [%] | 99.3 | 94.8 |
Redundancy | 4.9 | 3.3 |
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 |