8FGD
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(5-(2-(diethylamino)ethyl)-2,3-difluorophenethyl)-4-methylpyridin-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 | 2021-11-23 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 49.160, 114.703, 164.447 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.609 - 1.776 |
| R-factor | 0.2175 |
| Rwork | 0.216 |
| R-free | 0.25270 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7ts9 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.029 |
| 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] | 39.609 | 39.600 | 1.810 |
| High resolution limit [Å] | 1.770 | 9.050 | 1.770 |
| Rmerge | 0.101 | 0.035 | 4.623 |
| Rmeas | 0.106 | 0.037 | 5.106 |
| Rpim | 0.031 | 0.011 | 2.132 |
| Total number of observations | 4205 | 12566 | |
| Number of reflections | 45274 | 399 | 2372 |
| <I/σ(I)> | 9.4 | 48.9 | 0.3 |
| Completeness [%] | 99.6 | 98.8 | 92.6 |
| Redundancy | 11.1 | 10.5 | 5.3 |
| CC(1/2) | 0.999 | 0.999 | 0.303 |
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 |
