6XK3
Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((pyridin-2-ylmethyl)amino)methyl)phenoxy)methyl)quinolin-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] | 80 |
Detector technology | CCD |
Collection date | 2017-07-19 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 81.220, 95.800, 62.520 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.020 - 1.950 |
R-factor | 0.1809 |
Rwork | 0.179 |
R-free | 0.20890 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3j |
RMSD bond length | 0.020 |
RMSD bond angle | 1.706 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.020 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.036 | 0.275 |
Rmeas | 0.050 | 0.389 |
Rpim | 0.036 | 0.275 |
Number of reflections | 36086 | 3566 |
<I/σ(I)> | 8.35 | 1.89 |
Completeness [%] | 99.2 | |
Redundancy | 2 | |
CC(1/2) | 0.997 | 0.922 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 298 | 60 mM BisTris and 40mM citric acid pH 7.6 and 20% vol/vol polyethylene glycol (PEG) 3350, and 1% propanol |