6XMC
Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(2-(6-aminopyridin-2-yl)ethyl)phenoxy)methyl)quinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 80 |
Detector technology | PIXEL |
Collection date | 2017-12-15 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.887, 94.820, 61.924 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.640 - 1.850 |
R-factor | 0.1983 |
Rwork | 0.196 |
R-free | 0.24230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3j |
RMSD bond length | 0.015 |
RMSD bond angle | 2.085 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.640 | 1.916 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.014 | 0.298 |
Rmeas | 0.020 | 0.422 |
Rpim | 0.014 | 0.298 |
Number of reflections | 41107 | 4022 |
<I/σ(I)> | 16.62 | 2.06 |
Completeness [%] | 86.0 | 70.14 |
Redundancy | 2 | |
CC(1/2) | 1.000 | 0.940 |
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 |