3RQO
Structure of the endothelial nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((1S,2R/1R,2S)-2-(3-Clorophenyl)cyclopropylamino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL7-1 |
| Synchrotron site | SSRL |
| Beamline | BL7-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-02-19 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.084, 106.643, 156.516 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.110 - 2.080 |
| R-factor | 0.17641 |
| Rwork | 0.174 |
| R-free | 0.22076 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1nse |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.557 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.120 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.072 | 0.660 |
| Number of reflections | 59039 | |
| <I/σ(I)> | 22.8 | 2.1 |
| Completeness [%] | 99.6 | 99.9 |
| Redundancy | 3.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 278 | 12-14% PEG3350, 0.1M Cacodylate, 0.2M magnesium acetate, 5mM TCEP, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K |
