3NLG
Structure of endothelial nitric oxide synthase heme domain complexed with 6-{{(3'S,4'R)-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 BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-06-20 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.919, 106.894, 157.047 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.180 - 2.380 |
| R-factor | 0.17414 |
| Rwork | 0.171 |
| R-free | 0.23080 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.429 |
| 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 | 2.420 |
| High resolution limit [Å] | 2.380 | 2.380 |
| Rmerge | 0.091 | 0.611 |
| Number of reflections | 39666 | |
| <I/σ(I)> | 13.4 | 1.9 |
| Completeness [%] | 98.7 | 99.6 |
| Redundancy | 3.7 | 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 |
