4UGD
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-((((2S)-1-amino-4-((6-amino-4-methylpyridin-2-yl)methoxy)butan-2-yl) oxy)methyl)-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 | 80.567, 94.593, 63.177 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.862 - 2.030 |
R-factor | 0.215 |
Rwork | 0.213 |
R-free | 0.24330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.003 |
RMSD bond angle | 0.968 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.860 | 2.080 |
High resolution limit [Å] | 2.030 | 2.030 |
Rmerge | 0.100 | 0.370 |
Number of reflections | 31648 | |
<I/σ(I)> | 9.6 | 3.1 |
Completeness [%] | 99.4 | 99.1 |
Redundancy | 4.6 | 3.6 |
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 |