6PN1
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-propoxyphenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.2 |
Synchrotron site | ALS |
Beamline | 8.2.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-07-19 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.665, 112.239, 163.966 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 81.980 - 2.196 |
R-factor | 0.2099 |
Rwork | 0.207 |
R-free | 0.25880 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.987 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((1.11.1-2575_1496: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 82.000 | 2.300 |
High resolution limit [Å] | 2.196 | 2.200 |
Rmerge | 0.273 | 3.017 |
Rpim | 1.101 | |
Number of reflections | 49398 | 4115 |
<I/σ(I)> | 21.1 | 0.8 |
Completeness [%] | 99.4 | 96.5 |
Redundancy | 8.1 | 7.7 |
CC(1/2) | 0.992 | 0.350 |
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 |