6NHF
Structure of human endothelial nitric oxide synthase heme domain in complex with (S)-6-(2,3-difluoro-5-(2-(1-methylazetidin-2-yl)ethyl)phenethyl)-4-methylpyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-08 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.336, 152.557, 108.524 |
| Unit cell angles | 90.00, 90.70, 90.00 |
Refinement procedure
| Resolution | 49.497 - 1.830 |
| R-factor | 0.1846 |
| Rwork | 0.183 |
| R-free | 0.21870 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4dip |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.119 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX (1.11.1-2575_1496) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 1.880 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.115 | 2.321 |
| Rpim | 0.045 | 0.909 |
| Number of reflections | 168956 | 8377 |
| <I/σ(I)> | 8.7 | 0.8 |
| Completeness [%] | 99.8 | 99.2 |
| Redundancy | 7.5 | 7.4 |
| CC(1/2) | 0.998 | 0.350 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 12-15% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP |
