8FGI
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)-6-methylpyrimidin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-03-17 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.205, 122.555, 164.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.067 - 2.150 |
| R-factor | 0.1652 |
| Rwork | 0.163 |
| R-free | 0.20520 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4uh5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.969 |
| Data reduction software | MOSFLM |
| 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] | 82.400 | 82.400 | 2.210 |
| High resolution limit [Å] | 2.150 | 9.370 | 2.150 |
| Rmerge | 0.169 | 0.046 | 1.684 |
| Rmeas | 0.189 | 0.053 | 1.879 |
| Rpim | 0.085 | 0.026 | 0.823 |
| Total number of observations | 276508 | 3466 | 20716 |
| Number of reflections | 58534 | 807 | 4489 |
| <I/σ(I)> | 8.7 | 17.9 | 1.8 |
| Completeness [%] | 99.9 | 98.2 | 99.8 |
| Redundancy | 4.7 | 4.3 | 4.6 |
| CC(1/2) | 0.988 | 0.995 | 0.488 |
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 |
