6XK6
Nitric Oxide Synthase from Bacillus subtilis in complex with 7-((3-(((2-(pyridin-2-yl)ethyl)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 | 2017-10-29 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 80.160, 94.330, 61.950 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.530 - 1.840 |
R-factor | 0.2028 |
Rwork | 0.201 |
R-free | 0.23260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4d3j |
RMSD bond length | 0.014 |
RMSD bond angle | 1.422 |
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] | 37.530 | 1.906 |
High resolution limit [Å] | 1.840 | 1.840 |
Rmerge | 0.040 | 0.373 |
Rmeas | 0.056 | 0.528 |
Rpim | 0.040 | 0.373 |
Number of reflections | 41333 | 4082 |
<I/σ(I)> | 8.26 | 1.24 |
Completeness [%] | 99.3 | |
Redundancy | 2 | |
CC(1/2) | 0.992 | 0.809 |
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 |