5ADA
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(((3-((Dimethylamino)methyl)phenyl)amino)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] | 100 |
Detector technology | CCD |
Collection date | 2014-11-09 |
Detector | ADSC QUANTUM 315r |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.930, 111.350, 164.270 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 55.675 - 1.980 |
R-factor | 0.1952 |
Rwork | 0.193 |
R-free | 0.23590 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.165 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.050 |
High resolution limit [Å] | 1.980 | 1.980 |
Rmerge | 0.100 | 1.500 |
Number of reflections | 67370 | |
<I/σ(I)> | 10.7 | 0.7 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6 | 6.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.8 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30UM SDS 5 MM GSH, PH 5.8 |