6PN0
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-ethoxyphenyl)-4-methylquinolin-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 | 2017-04-15 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.245, 111.183, 164.139 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.091 - 2.229 |
R-factor | 0.1944 |
Rwork | 0.191 |
R-free | 0.25800 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.075 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.000 | 2.340 |
High resolution limit [Å] | 2.229 | 2.230 |
Rmerge | 0.228 | 3.839 |
Rpim | 0.106 | 1.913 |
Number of reflections | 46379 | 3769 |
<I/σ(I)> | 6.1 | 0.7 |
Completeness [%] | 99.1 | 89.9 |
Redundancy | 11.1 | 8.6 |
CC(1/2) | 0.994 | 0.596 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH |