4UGE
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 4-methyl-6-((3-(piperidin-4-ylmethoxy)phenoxy)methyl)pyridin-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 | 2013-01-20 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.560, 94.580, 62.900 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.219 - 2.140 |
R-factor | 0.1928 |
Rwork | 0.191 |
R-free | 0.23350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3t |
RMSD bond length | 0.003 |
RMSD bond angle | 0.932 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.220 | 2.200 |
High resolution limit [Å] | 2.140 | 2.140 |
Rmerge | 0.130 | 0.830 |
Number of reflections | 27187 | |
<I/σ(I)> | 6.7 | 1.4 |
Completeness [%] | 99.9 | 100 |
Redundancy | 3.9 | 3.9 |
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 |