9MWO
Structure of human endothelial nitric oxide synthase heme domain bound with N-(4-(2-((3-(thiophene-2-carboximidamido)benzyl)amino)ethyl)phenyl)thiophene-2-carboximidamide
This is a non-PDB format compatible entry.
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 | CCD |
| Collection date | 2023-08-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.628, 153.196, 108.927 |
| Unit cell angles | 90.00, 90.86, 90.00 |
Refinement procedure
| Resolution | 39.913 - 1.760 |
| R-factor | 0.204 |
| Rwork | 0.202 |
| R-free | 0.23320 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.970 |
| 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] | 39.913 | 1.790 |
| High resolution limit [Å] | 1.760 | 1.760 |
| Rmerge | 0.072 | 1.748 |
| Rmeas | 0.081 | 2.023 |
| Rpim | 0.037 | 0.990 |
| Number of reflections | 189993 | 8940 |
| <I/σ(I)> | 10.9 | |
| Completeness [%] | 98.6 | 94.3 |
| Redundancy | 4.6 | 3.9 |
| CC(1/2) | 0.998 | 0.360 |
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 |
