4C3A
Structure of bovine endothelial nitric oxide synthase heme domain in complex with 6-((((3S, 5R)-5-(((6-amino-4-methylpyridin-2-yl)methoxy) methyl)pyrrolidin-3-yl)oxy) 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 | 2013-01-20 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.721, 106.251, 156.665 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.300 - 2.200 |
| R-factor | 0.16778 |
| Rwork | 0.166 |
| R-free | 0.21184 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.484 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | HKL-2000 |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.060 | 0.710 |
| Number of reflections | 49165 | |
| <I/σ(I)> | 25.1 | 2.1 |
| Completeness [%] | 98.4 | 99.7 |
| Redundancy | 4.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 18-20% PEG3350, 0.1 M CACODYLATE, 200 MM MG ACETATE, 5 MM TCEP, pH 6.0 |
