6PP3
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(pyridin-2-ylmethoxy)phenyl)-4-methylquinolin-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 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.872, 152.078, 108.580 |
| Unit cell angles | 90.00, 90.91, 90.00 |
Refinement procedure
| Resolution | 49.862 - 1.950 |
| R-factor | 0.2131 |
| Rwork | 0.211 |
| R-free | 0.25960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d1p |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.006 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.160 | 2.448 |
| Rpim | 0.102 | 1.619 |
| Number of reflections | 140683 | 6939 |
| <I/σ(I)> | 4.9 | 0.5 |
| Completeness [%] | 99.8 | 99.8 |
| Redundancy | 6.4 | 5.4 |
| CC(1/2) | 0.994 | 0.327 |
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 |
