8FGF
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)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 | 2019-12-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.397, 121.940, 164.895 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.934 - 1.830 |
| R-factor | 0.1776 |
| Rwork | 0.176 |
| R-free | 0.21270 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.953 |
| 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] | 38.630 | 38.630 | 1.860 |
| High resolution limit [Å] | 1.830 | 10.020 | 1.830 |
| Rmerge | 0.198 | 0.048 | 3.982 |
| Rmeas | 0.208 | 0.050 | 4.361 |
| Rpim | 0.062 | 0.015 | 1.756 |
| Total number of observations | 984180 | 7387 | 27608 |
| Number of reflections | 94083 | 669 | 4595 |
| <I/σ(I)> | 10.3 | 37 | 0.7 |
| Completeness [%] | 99.9 | 98.3 | 99.7 |
| Redundancy | 10.5 | 11 | 6 |
| CC(1/2) | 0.998 | 0.999 | 0.338 |
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 |
