3N5R
Structure of endothelial nitric oxide synthase heme domain complexed with 4-(3-(2-(6-amino-4-methylpyridin-2-yl)ethyl)phenethyl)-6-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 | 2008-11-29 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.928, 106.708, 156.901 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.120 - 2.570 |
| R-factor | 0.18474 |
| Rwork | 0.182 |
| R-free | 0.24406 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.534 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | REFMAC (5.5.0089) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.610 |
| High resolution limit [Å] | 2.570 | 2.570 |
| Rmerge | 0.082 | 0.598 |
| Number of reflections | 31470 | |
| <I/σ(I)> | 14.56 | 1.9 |
| Completeness [%] | 98.8 | 99.9 |
| Redundancy | 3.6 | 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 |
