8FGM
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-(difluoromethyl)-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 | 2021-01-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9794 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 118.090, 52.079, 164.549 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.972 - 2.100 |
| R-factor | 0.2096 |
| Rwork | 0.206 |
| R-free | 0.26850 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.000 |
| 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] | 95.940 | 95.940 | 2.140 |
| High resolution limit [Å] | 2.100 | 11.500 | 2.100 |
| Rmerge | 0.182 | 0.053 | 1.431 |
| Rmeas | 0.223 | 0.065 | 1.774 |
| Rpim | 0.127 | 0.037 | 1.031 |
| Total number of observations | 311493 | 2396 | 14071 |
| Number of reflections | 110838 | 779 | 5409 |
| <I/σ(I)> | 4 | 12.9 | 0.7 |
| Completeness [%] | 94.5 | 97.2 | 93.9 |
| Redundancy | 2.8 | 3.1 | 2.6 |
| CC(1/2) | 0.969 | 0.971 | 0.294 |
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 |
