6POV
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-(3-(2-Aminoethyl)phenyl)-4-methylquinolin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL14-1 |
| Synchrotron site | SSRL |
| Beamline | BL14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-02-19 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.1271 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.824, 152.959, 108.988 |
| Unit cell angles | 90.00, 90.80, 90.00 |
Refinement procedure
| Resolution | 39.211 - 2.047 |
| R-factor | 0.1979 |
| Rwork | 0.195 |
| R-free | 0.24730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d1p |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.012 |
| Data reduction software | MOSFLM |
| 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 | 2.100 |
| High resolution limit [Å] | 2.040 | 2.040 |
| Rmerge | 0.115 | 2.350 |
| Rpim | 0.090 | 1.870 |
| Number of reflections | 122848 | 5387 |
| <I/σ(I)> | 7.9 | 0.5 |
| Completeness [%] | 99.4 | 88.1 |
| Redundancy | 4.8 | 4.5 |
| CC(1/2) | 0.997 | 0.164 |
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 |
