7TS7
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)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 | 2021-06-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.290, 118.374, 164.912 |
| Unit cell angles | 90.00, 90.10, 90.00 |
Refinement procedure
| Resolution | 39.196 - 1.900 |
| R-factor | 0.192 |
| Rwork | 0.190 |
| R-free | 0.23830 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.980 |
| 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] | 39.460 | 39.460 | 1.930 |
| High resolution limit [Å] | 1.900 | 10.410 | 1.900 |
| Rmerge | 0.163 | 0.046 | 3.506 |
| Rmeas | 0.183 | 0.051 | 3.980 |
| Rpim | 0.082 | 0.022 | 1.844 |
| Total number of observations | 723511 | 4851 | 34289 |
| Number of reflections | 157574 | 986 | 7832 |
| <I/σ(I)> | 5.1 | 18.8 | 0.4 |
| Completeness [%] | 99.9 | 98.2 | 99.8 |
| Redundancy | 4.6 | 4.9 | 4.4 |
| CC(1/2) | 0.993 | 0.997 | 0.566 |
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 |
