4LWB
Structure of Bacillus subtilis nitric oxide synthase in complex with 6-((((3R,5S)-5-(((6-amino-4-methylpyridin-2-yl)methoxy)methyl)pyrrolidin-3-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 | 2012-07-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.270, 95.078, 62.739 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.900 - 2.150 |
R-factor | 0.18766 |
Rwork | 0.185 |
R-free | 0.23292 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2fbz |
RMSD bond length | 0.015 |
RMSD bond angle | 2.185 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.190 |
High resolution limit [Å] | 2.150 | 2.150 |
Rmerge | 0.133 | 0.133 |
Number of reflections | 26684 | |
<I/σ(I)> | 17.9 | 3.9 |
Completeness [%] | 99.4 | 99.3 |
Redundancy | 5.6 | 3.9 |
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 |