3NLD
Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'S,4'S)-3'-[2"-(3'''-fluorophenethylamino)ethoxy]pyrrolidin-4'-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 | 2008-05-09 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.397, 106.885, 157.369 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 36.920 - 2.285 |
| R-factor | 0.22542 |
| Rwork | 0.222 |
| R-free | 0.29153 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.021 |
| RMSD bond angle | 1.930 |
| 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 | 2.320 |
| High resolution limit [Å] | 2.285 | 2.285 |
| Rmerge | 0.118 | 0.571 |
| Number of reflections | 44220 | |
| <I/σ(I)> | 14.7 | 2 |
| Completeness [%] | 98.9 | 96 |
| Redundancy | 4.7 | 3 |
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 6.50, VAPOR DIFFUSION, SITTING DROP, temperature 278K |
