6NGT
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-2,6-difluorophenethyl)-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 | 2017-12-03 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.621, 110.021, 163.767 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.147 - 1.942 |
R-factor | 0.1867 |
Rwork | 0.184 |
R-free | 0.23060 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.915 |
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] | 60.000 | 2.020 |
High resolution limit [Å] | 1.940 | 1.940 |
Rmerge | 0.129 | 2.413 |
Rpim | 0.093 | 1.753 |
Number of reflections | 69443 | 4467 |
<I/σ(I)> | 7.2 | 0.6 |
Completeness [%] | 100.0 | 100 |
Redundancy | 5.6 | 5.7 |
CC(1/2) | 0.996 | 0.482 |
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 |