7TS1
Structure of human neuronal nitric oxide synthase R354A/G357D mutant 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 | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-10-10 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9845 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.548, 162.872, 117.133 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.271 - 2.060 |
| R-factor | 0.2048 |
| Rwork | 0.202 |
| R-free | 0.25670 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.975 |
| 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] | 49.271 | 49.260 | 2.100 |
| High resolution limit [Å] | 2.060 | 11.280 | 2.060 |
| Rmerge | 0.264 | 0.071 | 3.771 |
| Rmeas | 0.298 | 0.081 | 4.271 |
| Rpim | 0.135 | 0.038 | 1.971 |
| Total number of observations | 3679 | 26099 | |
| Number of reflections | 118887 | 752 | 5838 |
| <I/σ(I)> | 2.9 | 8.3 | 0.4 |
| Completeness [%] | 100.0 | 99.1 | 100 |
| Redundancy | 4.6 | 4.9 | 4.5 |
| CC(1/2) | 0.976 | 0.909 | 0.123 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 277 | 8% PEG3350 35mM citric acid 65mM Bis-Tris-Propane 10% glycerol 5mM TCEP |
