7TSB
Structure of rat neuronal nitric oxide synthase R349A heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)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 | 48.759, 114.195, 164.459 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.963 - 1.818 |
| R-factor | 0.2152 |
| Rwork | 0.213 |
| R-free | 0.24750 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.980 |
| 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] | 53.963 | 57.100 | 1.860 |
| High resolution limit [Å] | 1.818 | 9.090 | 1.820 |
| Rmerge | 0.089 | 0.036 | 2.184 |
| Rmeas | 0.093 | 0.038 | 2.313 |
| Rpim | 0.029 | 0.011 | 0.744 |
| Total number of observations | 3948 | 22223 | |
| Number of reflections | 41724 | 395 | 2351 |
| <I/σ(I)> | 10.1 | 46.5 | 1 |
| Completeness [%] | 99.7 | 98.8 | 96.8 |
| Redundancy | 10.2 | 10 | 9.5 |
| CC(1/2) | 0.999 | 0.999 | 0.863 |
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 |
