4D3N
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-((2-(pyridin-2-yl)ethyl)amino)benzonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-15 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 79.700, 93.537, 62.303 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.464 - 2.130 |
R-factor | 0.1549 |
Rwork | 0.152 |
R-free | 0.20140 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lwa |
RMSD bond length | 0.007 |
RMSD bond angle | 1.275 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.090 | 2.010 |
High resolution limit [Å] | 1.960 | 1.960 |
Rmerge | 0.140 | 0.350 |
Number of reflections | 34237 | |
<I/σ(I)> | 7.4 | 2.4 |
Completeness [%] | 99.9 | 99.3 |
Redundancy | 6.6 | 4.3 |
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 |