7TS6
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)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 | 2021-07-26 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.353, 118.843, 165.112 |
| Unit cell angles | 90.00, 90.12, 90.00 |
Refinement procedure
| Resolution | 39.291 - 1.800 |
| R-factor | 0.1816 |
| Rwork | 0.179 |
| R-free | 0.22220 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.909 |
| 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] | 39.291 | 39.280 | 1.830 |
| High resolution limit [Å] | 1.800 | 9.860 | 1.800 |
| Rmerge | 0.149 | 0.053 | 5.049 |
| Rmeas | 0.163 | 0.058 | 5.580 |
| Rpim | 0.065 | 0.023 | 2.329 |
| Total number of observations | 7639 | 48623 | |
| Number of reflections | 184082 | 1172 | 8637 |
| <I/σ(I)> | 5.7 | 20.2 | 0.2 |
| Completeness [%] | 98.8 | 98.5 | 94.5 |
| Redundancy | 6.2 | 6.5 | 5.6 |
| CC(1/2) | 0.996 | 0.997 | 0.309 |
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 |
