4UH4
Structure of rat neuronal nitric oxide synthase heme domain in complex with 3-(2-(6-Amino-4-methylpyridin-2-yl)ethyl)-5-(methyl(2-(methylamino)ethyl)amino)benzonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-12-09 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.902, 110.792, 164.261 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.190 - 1.950 |
| R-factor | 0.19242 |
| Rwork | 0.191 |
| R-free | 0.22362 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.959 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.090 | 0.880 |
| Number of reflections | 69615 | |
| <I/σ(I)> | 28.5 | 2.5 |
| Completeness [%] | 99.4 | 99.9 |
| Redundancy | 6 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 20-22% PEG3350 0.1M MES, PH5.8 140-200 MM AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 5 MM GSH, 30UM SDS |
