3N6C
Structure of endothelial nitric oxide synthase H373S single mutant heme domain complexed with 4-(2-(6-(2-(6-amino-4-methylpyridin-2-yl)ethyl)pyridin-2-yl)ethyl)-6-methylpyridin-2-amine
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 | 2010-02-21 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.142, 105.691, 159.211 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.800 - 3.060 |
| R-factor | 0.23775 |
| Rwork | 0.233 |
| R-free | 0.33241 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.432 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.100 |
| High resolution limit [Å] | 3.050 | 3.050 |
| Rmerge | 0.152 | 0.682 |
| Number of reflections | 18687 | |
| <I/σ(I)> | 9.39 | 1.7 |
| Completeness [%] | 97.8 | 98.4 |
| Redundancy | 4 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 278 | 9-12% PEG 3350, 0.2M magnesium acetate, 0.1M sodium cacodylate, 0.005M TCEP-HCl , pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K |
