5FVU
Structure of human nNOS R354A G357D mutant heme domain in complex with 4-methyl-6-(2-(5-(4-methylpiperazin-1-yl)pyridin-3-yl)ethyl) pyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-01-27 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.330, 121.670, 163.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.794 - 2.224 |
| R-factor | 0.1803 |
| Rwork | 0.177 |
| R-free | 0.24840 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.178 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.310 |
| High resolution limit [Å] | 2.220 | 2.220 |
| Rmerge | 0.210 | 1.500 |
| Number of reflections | 51330 | |
| <I/σ(I)> | 8 | 0.4 |
| Completeness [%] | 96.4 | 94.8 |
| Redundancy | 5 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 8-9% PEG3350 40 MM CITRIC ACID 60 MM BISTRISPROPANE 10% GLYCEROL 5 MM TCEP, pH 6.2 |
