6PMY
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-2 |
Synchrotron site | SSRL |
Beamline | BL12-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-08 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.832, 112.034, 165.185 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.748 - 1.950 |
R-factor | 0.2044 |
Rwork | 0.202 |
R-free | 0.24670 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.099 |
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] | 40.000 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.178 | 4.806 |
Rpim | 0.081 | 2.291 |
Number of reflections | 70500 | 4042 |
<I/σ(I)> | 7.3 | 0.5 |
Completeness [%] | 99.0 | 88.1 |
Redundancy | 5.1 | 5.1 |
CC(1/2) | 0.993 | 0.462 |
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 |