6NGK
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)prop-1-yn-1-yl)-5-fluorophenethyl)-4-methylpyridin-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 | 51.635, 111.210, 163.840 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 65.957 - 1.830 |
R-factor | 0.1924 |
Rwork | 0.191 |
R-free | 0.22790 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.972 |
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] | 66.000 | 1.880 |
High resolution limit [Å] | 1.830 | 1.830 |
Rmerge | 0.187 | 5.073 |
Rpim | 0.062 | 2.488 |
Number of reflections | 84047 | 4241 |
<I/σ(I)> | 6.8 | 0.4 |
Completeness [%] | 99.8 | 96.8 |
Redundancy | 10 | 4.9 |
CC(1/2) | 0.995 | 0.368 |
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 |