6NH5
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-fluoro-5-(2-((2R,4S)-4-fluoro-1-methylpyrrolidin-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 | 2017-05-28 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.528, 152.760, 108.980 |
| Unit cell angles | 90.00, 90.76, 90.00 |
Refinement procedure
| Resolution | 88.712 - 1.959 |
| R-factor | 0.1996 |
| Rwork | 0.197 |
| R-free | 0.24090 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4dip |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.030 |
| 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] | 90.000 | 2.010 |
| High resolution limit [Å] | 1.959 | 1.950 |
| Rmerge | 0.133 | 2.412 |
| Rpim | 0.092 | 1.676 |
| Number of reflections | 139289 | 6903 |
| <I/σ(I)> | 7.6 | 7.6 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 5.6 | 5.4 |
| CC(1/2) | 0.997 | 0.432 |
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 |
