6AUU
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(dimethylamino)propyl)-5-(trifluoromethyl)phenethyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-12-16 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.1808 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.710, 111.060, 164.500 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.613 - 1.850 |
R-factor | 0.2013 |
Rwork | 0.199 |
R-free | 0.24010 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.168 |
Data reduction software | iMOSFLM |
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 | 1.900 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.102 | 2.199 |
Rpim | 0.087 | 1.848 |
Number of reflections | 81744 | 4365 |
<I/σ(I)> | 5.3 | 0.3 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 4 | 4 |
CC(1/2) | 0.997 | 0.349 |
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 |