9MWN
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
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-04-26 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.639, 151.731, 108.312 |
| Unit cell angles | 90.00, 90.88, 90.00 |
Refinement procedure
| Resolution | 29.380 - 2.000 |
| R-factor | 0.1937 |
| Rwork | 0.192 |
| R-free | 0.23450 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.096 |
| 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] | 29.380 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.155 | 1.111 |
| Rmeas | 0.163 | 1.194 |
| Rpim | 0.051 | 0.434 |
| Total number of observations | 1319233 | 47890 |
| Number of reflections | 129489 | 6356 |
| <I/σ(I)> | 10.3 | 1.6 |
| Completeness [%] | 99.9 | |
| Redundancy | 10.2 | 7.5 |
| CC(1/2) | 0.997 | 0.581 |
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 |
