4CTZ
Structure of bovine endothelial nitric oxide synthase heme domain in complex with (S)-6-(2-amino-2-(3-(2-(4-methylpyridin-2-yl)ethyl)phenyl)ethyl)-4-methylpyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.1 |
| Synchrotron site | ALS |
| Beamline | 8.2.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-09-15 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.032, 106.697, 158.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.580 - 2.010 |
| R-factor | 0.16664 |
| Rwork | 0.165 |
| R-free | 0.20540 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.974 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.060 | 0.570 |
| Number of reflections | 65590 | |
| <I/σ(I)> | 34.8 | 2.2 |
| Completeness [%] | 98.5 | 100 |
| Redundancy | 4.1 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 20-22% PEG3350, 0.1 M CACODYLATE, 150-200 MM MG ACETATE, 5 MM TCEP, pH 6.0 |
