5ADI
Structure of human nNOS R354A G357D mutant heme domain in complex with 7-(((5-((Methylamino)methyl)pyridin-3-yl)oxy)methyl)quinolin-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 | 2014-11-09 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.210, 122.800, 164.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 68.309 - 2.200 |
| R-factor | 0.1872 |
| Rwork | 0.185 |
| R-free | 0.23680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.135 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.300 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.130 | 1.500 |
| Number of reflections | 54717 | |
| <I/σ(I)> | 8.1 | 0.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 4.9 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 8-9% PED3350 40MM CITRIC ACID 60MM BISTRISPROPANE 10% GLYCEROL 5MM TCEP, pH 6.2 |
