6PP0
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(Aminomethyl)-4-(cyclobutylmethoxy)phenyl)-4-methylquinolin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-05-19 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.071, 152.948, 109.228 |
| Unit cell angles | 90.00, 90.89, 90.00 |
Refinement procedure
| Resolution | 39.790 - 1.970 |
| R-factor | 0.2094 |
| Rwork | 0.207 |
| R-free | 0.26100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d1p |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.218 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1-2575_1496: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.000 | 2.020 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.176 | 6.154 |
| Rpim | 0.068 | 2.440 |
| Number of reflections | 133855 | 6325 |
| <I/σ(I)> | 7 | 0.3 |
| Completeness [%] | 97.9 | 94.5 |
| Redundancy | 7.8 | 7 |
| CC(1/2) | 0.955 | 0.203 |
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 |
