9C1Z
Structure of human endothelial nitric oxide synthase heme domain in complex with 7-((3-(((4-(6-aminopyridin-2-yl)butyl)amino)methyl)phenoxy)methyl)quinolin-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 | 2023-02-17 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.709, 152.962, 108.489 |
| Unit cell angles | 90.00, 90.73, 90.00 |
Refinement procedure
| Resolution | 49.730 - 2.000 |
| R-factor | 0.2015 |
| Rwork | 0.199 |
| R-free | 0.24520 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.037 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((1.11.1_2575: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.730 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.149 | 1.771 |
| Rmeas | 0.169 | 2.027 |
| Rpim | 0.078 | 0.962 |
| Total number of observations | 599066 | 26676 |
| Number of reflections | 129491 | 6313 |
| <I/σ(I)> | 5.4 | 0.7 |
| Completeness [%] | 98.9 | |
| Redundancy | 4.6 | 4.2 |
| CC(1/2) | 0.993 | 0.310 |
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 |
