8FGL
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(2,3-difluoro-5-(2-(4-methylpiperazin-1-yl)ethyl)phenethyl)-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 | 2021-06-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 52.030, 121.912, 164.655 |
| Unit cell angles | 90.00, 90.10, 90.00 |
Refinement procedure
| Resolution | 39.574 - 2.100 |
| R-factor | 0.2187 |
| Rwork | 0.215 |
| R-free | 0.28100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 7ts7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.087 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.574 | 39.570 | 2.140 |
| High resolution limit [Å] | 2.100 | 11.500 | 2.100 |
| Rmerge | 0.237 | 0.061 | 5.501 |
| Rmeas | 0.265 | 0.068 | 6.137 |
| Rpim | 0.116 | 0.030 | 2.676 |
| Total number of observations | 3665 | 26828 | |
| Number of reflections | 119490 | 749 | 5920 |
| <I/σ(I)> | 4.2 | 15.8 | 0.4 |
| Completeness [%] | 99.9 | 97.7 | 99.8 |
| Redundancy | 4.6 | 4.9 | 4.5 |
| CC(1/2) | 0.989 | 0.996 | 0.337 |
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 |
