4K5J
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (S)-1,3-bis((2-amino-4-methylpyridin-6-yl)-methoxy)-butan-4-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 | 2013-01-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.813, 106.289, 156.720 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.930 - 2.360 |
| R-factor | 0.16359 |
| Rwork | 0.161 |
| R-free | 0.21401 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1nse |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.536 |
| 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 | 2.400 |
| High resolution limit [Å] | 2.360 | 2.360 |
| Rmerge | 0.071 | 0.714 |
| Number of reflections | 39788 | |
| <I/σ(I)> | 22.1 | 2.1 |
| Completeness [%] | 97.9 | 94 |
| Redundancy | 3.9 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 277 | 18-22% PEG3350, 0.1 M cacodylate, 0.2 M magnesium acetate, 5 mM TCEP, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
