4D3O
Structure of Bacillus subtilis Nitric Oxide Synthase in complex with 6-(3-(2-(1H-Pyrrolo(2,3-b)pyridin-6-yl)ethyl)-5-(aminomethyl) phenethyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-15 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 79.853, 93.453, 62.483 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.727 - 1.900 |
R-factor | 0.1687 |
Rwork | 0.167 |
R-free | 0.20770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4lwa |
RMSD bond length | 0.007 |
RMSD bond angle | 1.270 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.210 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.140 | 0.350 |
Number of reflections | 37512 | |
<I/σ(I)> | 8.9 | 3 |
Completeness [%] | 99.4 | 95.7 |
Redundancy | 5.6 | 4.1 |
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 |