7TS3
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2021-12-07 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.009, 163.977, 117.315 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.589 - 2.099 |
| R-factor | 0.2039 |
| Rwork | 0.201 |
| R-free | 0.25330 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.152 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 49.589 | 49.580 | 2.140 |
| High resolution limit [Å] | 2.099 | 11.500 | 2.100 |
| Rmerge | 0.253 | 0.034 | 2.841 |
| Rmeas | 0.290 | 0.040 | 3.295 |
| Rpim | 0.140 | 0.020 | 1.645 |
| Total number of observations | 3021 | 21112 | |
| Number of reflections | 114281 | 728 | 5557 |
| <I/σ(I)> | 5.2 | 17.8 | 0.6 |
| Completeness [%] | 99.9 | 99.2 | 98.9 |
| Redundancy | 4.2 | 4.1 | 3.8 |
| CC(1/2) | 0.983 | 0.989 | 0.279 |
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 |
