6PMW
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(4-(Aminomethyl)phenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-11-26 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.994, 111.776, 164.822 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.068 - 1.748 |
R-factor | 0.204 |
Rwork | 0.202 |
R-free | 0.24470 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.076 |
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] | 70.000 | 1.790 |
High resolution limit [Å] | 1.748 | 1.750 |
Rmerge | 0.086 | 4.885 |
Rpim | 0.039 | 2.524 |
Number of reflections | 97756 | 4439 |
<I/σ(I)> | 10.2 | 0.3 |
Completeness [%] | 99.5 | 92.8 |
Redundancy | 5.8 | 4.4 |
CC(1/2) | 0.999 | 0.317 |
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 |