4UGG
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with (R)-6-(2-Amino-2-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenyl) ethyl)-4-methylpyridin-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 | 2012-03-31 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.500, 94.970, 62.940 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.583 - 2.356 |
R-factor | 0.1992 |
Rwork | 0.197 |
R-free | 0.24690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDBE ENTRY 4D3T |
RMSD bond length | 0.007 |
RMSD bond angle | 1.174 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.580 | 2.440 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.100 | 0.350 |
Number of reflections | 20270 | |
<I/σ(I)> | 7.7 | 2 |
Completeness [%] | 98.3 | 91.5 |
Redundancy | 5.2 | 3.8 |
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 |