6AUV
Structure of rat neuronal nitric oxide synthase heme domain in complex with 4-Methyl-6-(2-(5-(3-((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 | 2016-02-26 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.9794 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.120, 111.181, 164.173 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.999 - 1.760 |
R-factor | 0.1859 |
Rwork | 0.184 |
R-free | 0.22230 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.110 |
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 | 1.800 |
High resolution limit [Å] | 1.760 | 1.760 |
Rmerge | 0.102 | 2.807 |
Rpim | 0.047 | 1.396 |
Number of reflections | 95459 | 4449 |
<I/σ(I)> | 10.2 | 0.5 |
Completeness [%] | 99.6 | 95.4 |
Redundancy | 5.8 | 4.7 |
CC(1/2) | 0.962 | 0.471 |
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 |