4UCH
Structure of human nNOS R354A G357D mutant heme domain in complex with 3-(((2-((2-(1H-IMIDAZOL-1-YL)PYRIMIDIN-4-YL)ETHYL)AMINO)METHYL) BENZONITRILE
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 | 52.000, 122.380, 164.440 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.025 - 2.200 |
| R-factor | 0.197 |
| Rwork | 0.194 |
| R-free | 0.25100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d1n |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.130 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| 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 | 0.170 | 1.500 |
| Number of reflections | 52298 | |
| <I/σ(I)> | 4.7 | 0.5 |
| Completeness [%] | 96.4 | 86.1 |
| Redundancy | 4.8 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | 9-11% PEG3350, 10% GLYCEROL, 40 MM CITRIC ACID, 60 MM BIS-TRIS-PROPANE, 5 MM TCEP, pH 6.2 |
