6NH8
Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(5-(3-(dimethylamino)propyl)-2,3,4-trifluorophenethyl)-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 | 2018-03-24 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.720, 152.510, 108.530 |
| Unit cell angles | 90.00, 90.70, 90.00 |
Refinement procedure
| Resolution | 55.605 - 1.800 |
| R-factor | 0.2014 |
| Rwork | 0.200 |
| R-free | 0.23390 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4dip |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.970 |
| 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] | 65.000 | 1.850 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.106 | 1.060 |
| Rpim | 0.089 | 0.902 |
| Number of reflections | 177103 | 8384 |
| <I/σ(I)> | 5.6 | 1 |
| Completeness [%] | 99.0 | 95.4 |
| Redundancy | 3.8 | 3.3 |
| CC(1/2) | 0.993 | 0.438 |
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 |
