6AV6
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-Fluoro-5-(3-(methylamino)propyl)phenethyl)-4-methylpyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-03-19 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.643, 152.780, 108.882 |
| Unit cell angles | 90.00, 90.78, 90.00 |
Refinement procedure
| Resolution | 39.131 - 2.080 |
| R-factor | 0.1965 |
| Rwork | 0.194 |
| R-free | 0.23880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dip |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.104 |
| Data reduction software | XDS (oct 15, 2015) |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | REFMAC (5.8.0049) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.130 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.169 | 2.916 |
| Number of reflections | 116007 | 5716 |
| <I/σ(I)> | 6.5 | |
| Completeness [%] | 99.5 | 99.5 |
| Redundancy | 5.4 | 5.5 |
| CC(1/2) | 0.996 | 0.623 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 MM TCEP |
