4UGA
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-((3-(((2-(3-fluorophenyl)ethyl)amino)methyl)phenoxy)methyl)-4- methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-12-04 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.540, 94.445, 63.050 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.797 - 1.900 |
R-factor | 0.1793 |
Rwork | 0.178 |
R-free | 0.21120 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.008 |
RMSD bond angle | 1.205 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.800 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.080 | 0.550 |
Number of reflections | 38650 | |
<I/σ(I)> | 12.2 | 2.7 |
Completeness [%] | 100.0 | 99.9 |
Redundancy | 5 | 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 |