8FG9
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-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 | 2020-02-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.042, 111.976, 164.684 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.205 - 1.950 |
| R-factor | 0.2003 |
| Rwork | 0.198 |
| R-free | 0.24500 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.961 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.205 | 39.200 | 1.990 |
| High resolution limit [Å] | 1.950 | 9.350 | 1.950 |
| Rmerge | 0.184 | 0.058 | 5.175 |
| Rmeas | 0.191 | 0.060 | 5.507 |
| Rpim | 0.050 | 0.016 | 1.831 |
| Total number of observations | 10209 | 38480 | |
| Number of reflections | 71179 | 755 | 4528 |
| <I/σ(I)> | 9.4 | 41.1 | 0.5 |
| Completeness [%] | 100.0 | 98.9 | 99.8 |
| Redundancy | 14.3 | 13.5 | 8.5 |
| CC(1/2) | 0.999 | 0.999 | 0.409 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 277 | 20-24% PEG3350, 0.1M MES 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30uM SDS, 5 mM GSH |
