8FGU
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-(difluoromethyl)-6-(5-(2-(dimethylamino)ethyl)-2,3-difluorophenethyl)pyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.869, 153.859, 108.933 |
| Unit cell angles | 90.00, 90.65, 90.00 |
Refinement procedure
| Resolution | 38.948 - 2.000 |
| R-factor | 0.205 |
| Rwork | 0.203 |
| R-free | 0.25150 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5uo8 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.977 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.180 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.142 | 3.643 |
| Rmeas | 0.153 | 3.956 |
| Rpim | 0.057 | 1.521 |
| Total number of observations | 914040 | |
| Number of reflections | 131358 | 6395 |
| <I/σ(I)> | 9.6 | |
| Completeness [%] | 99.0 | 98 |
| Redundancy | 7 | 6.5 |
| CC(1/2) | 0.998 | 0.329 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 10-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP |
