6XCX
Nitric Oxide Synthase from Bacillus subtilis in complex with N2-((3-((2-aminoquinolin-7-yl)methoxy)phenoxy)methyl)pyridine-2,6-diamine
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 | 2018-04-28 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.670, 94.980, 61.790 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.654 - 2.252 |
R-factor | 0.182594767975 |
Rwork | 0.179 |
R-free | 0.22029 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3j |
RMSD bond length | 0.005 |
RMSD bond angle | 0.878 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.654 | 2.333 |
High resolution limit [Å] | 2.252 | 2.252 |
Rmerge | 0.020 | 0.094 |
Number of reflections | 23116 | 2196 |
<I/σ(I)> | 14.94 | 5.36 |
Completeness [%] | 99.6 | 97.34 |
Redundancy | 2 | 2 |
CC(1/2) | 0.999 | 0.987 |
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 |