7TSF
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl)-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 | P 21 21 21 |
| Unit cell lengths | 52.072, 110.957, 164.982 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.066 - 1.776 |
| R-factor | 0.1828 |
| Rwork | 0.181 |
| R-free | 0.21450 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.954 |
| 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] | 39.066 | 39.060 | 1.810 |
| High resolution limit [Å] | 1.776 | 9.730 | 1.776 |
| Rmerge | 0.145 | 0.057 | 4.159 |
| Rmeas | 0.152 | 0.060 | 4.591 |
| Rpim | 0.045 | 0.018 | 1.908 |
| Total number of observations | 7508 | 24060 | |
| Number of reflections | 92937 | 658 | 4367 |
| <I/σ(I)> | 9.9 | 45.9 | 0.4 |
| Completeness [%] | 99.7 | 97.9 | 95.5 |
| Redundancy | 10.8 | 11.4 | 5.5 |
| CC(1/2) | 0.998 | 0.999 | 0.458 |
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 |
