9Q4K
Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain bound with 6-((2,3-difluoro-5-(2-(piperidin-1-yl)ethyl)phenoxy)methyl)-4-methylpyridin-2-amine
This is a non-PDB format compatible entry.
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 | 2023-11-03 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 117.701, 51.953, 163.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.453 - 2.198 |
| R-factor | 0.2027 |
| Rwork | 0.200 |
| R-free | 0.25920 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.011 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.510 | 2.240 |
| High resolution limit [Å] | 2.198 | 2.200 |
| Rmerge | 0.336 | 4.945 |
| Rmeas | 0.376 | 5.552 |
| Rpim | 0.167 | 2.478 |
| Number of reflections | 101211 | 4880 |
| <I/σ(I)> | 3.1 | |
| Completeness [%] | 99.5 | 93.7 |
| Redundancy | 4.8 | 4.5 |
| CC(1/2) | 0.974 | 0.125 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.2 | 277 | 8% PEG3350, 35 mM citric acid, 65 mM Bis-Tris-propane, 10% glycerol, 5 mM TCEP |
