6AUT
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(3-(Dimethylamino)propyl)-5-fluorophenethyl)-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 | 2015-08-02 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.97946 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.060, 110.980, 164.440 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.995 - 1.900 |
R-factor | 0.1956 |
Rwork | 0.194 |
R-free | 0.23510 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.187 |
Data reduction software | iMOSFLM (7.2.0) |
Data scaling software | Aimless (0.5.12) |
Phasing software | REFMAC (5.8.0049) |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.960 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.132 | 1.766 |
Number of reflections | 75792 | 4422 |
<I/σ(I)> | 7.3 | |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 5 | 4.7 |
CC(1/2) | 0.995 | 0.333 |
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 |