5UNS
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-[(3-Ethyl-5-((methylamino)methyl)phenoxy)methyl]quinolin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-05-26 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.18076 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.654, 110.924, 163.859 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.916 - 1.900 |
| R-factor | 0.1999 |
| Rwork | 0.198 |
| R-free | 0.24200 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.085 |
| Data reduction software | XDS (March 1, 2015) |
| Data scaling software | Aimless (0.5.8) |
| Phasing software | REFMAC (5.8.0049) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.960 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.094 | 2.886 |
| Number of reflections | 75308 | 4289 |
| <I/σ(I)> | 10.8 | 0.7 |
| Completeness [%] | 98.8 | 100 |
| Redundancy | 5.1 | 4.9 |
| CC(1/2) | 0.998 | 0.499 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1M MES, 0.14-0.20M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 30UM SDS, 5 MM GSH |
