6PP2
Structure of human endothelial nitric oxide synthase heme domain in complex with 4-((4-(2-Amino-4-methylquinolin-7-yl)-2-(aminomethyl)phenoxy)methyl)benzonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-07-19 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 60.539, 154.889, 109.180 |
| Unit cell angles | 90.00, 90.80, 90.00 |
Refinement procedure
| Resolution | 89.232 - 2.020 |
| R-factor | 0.2009 |
| Rwork | 0.199 |
| R-free | 0.24600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4d1p |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.069 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 90.000 | 2.070 |
| High resolution limit [Å] | 2.020 | 2.020 |
| Rmerge | 0.112 | 1.702 |
| Rpim | 0.104 | 1.486 |
| Number of reflections | 128858 | 6082 |
| <I/σ(I)> | 7.5 | 0.7 |
| Completeness [%] | 98.2 | 94.5 |
| Redundancy | 3.6 | 3.5 |
| CC(1/2) | 0.958 | 0.350 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 0-12% PEG3350, 0.1M BIS-TRIS 0.2-0.3M MG ACETATE, 0.1M GdCl3 10% glycerol, 5 mM TCEP |
