6AUW
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(2-(5-(4-((methylamino)methyl)phenyl)pyridin-3-yl)ethyl)pyridin-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 | PIXEL |
Collection date | 2016-03-19 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9794 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.915, 111.071, 164.021 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.961 - 1.700 |
R-factor | 0.196 |
Rwork | 0.194 |
R-free | 0.22910 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.112 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 55.000 | 1.740 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.077 | 4.251 |
Rpim | 0.034 | 1.924 |
Number of reflections | 104763 | 4968 |
<I/σ(I)> | 11.2 | 0.4 |
Completeness [%] | 99.3 | 99.3 |
Redundancy | 5.9 | 5.5 |
CC(1/2) | 0.999 | 0.558 |
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 |