4UGY
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with N1-(5-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)pyridin-3-yl)-N1,N2- dimethylethane-1,2-diamine
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 | 2012-12-09 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.599, 95.060, 62.947 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.931 - 1.801 |
R-factor | 0.1566 |
Rwork | 0.155 |
R-free | 0.18800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.011 |
RMSD bond angle | 1.547 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.930 | 1.840 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.050 | 0.180 |
Number of reflections | 45372 | |
<I/σ(I)> | 17 | 4.9 |
Completeness [%] | 99.8 | 98.5 |
Redundancy | 4.8 | 3.5 |
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 |