7TSC
Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)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 | 2021-02-22 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 48.904, 114.293, 164.160 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.532 - 1.796 |
| R-factor | 0.2131 |
| Rwork | 0.211 |
| R-free | 0.25280 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.979 |
| 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] | 82.050 | 82.050 | 1.860 |
| High resolution limit [Å] | 1.180 | 9.090 | 1.820 |
| Rmerge | 0.168 | 0.070 | 3.733 |
| Rmeas | 0.178 | 0.075 | 3.940 |
| Rpim | 0.056 | 0.024 | 1.242 |
| Total number of observations | 4005 | 22431 | |
| Number of reflections | 41771 | 403 | 2329 |
| <I/σ(I)> | 7.6 | 28.1 | 0.8 |
| Completeness [%] | 99.7 | 99.9 | 95.8 |
| Redundancy | 10.1 | 9.9 | 9.6 |
| CC(1/2) | 0.996 | 0.995 | 0.704 |
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 |
