4CTX
Structure of rat neuronal nitric oxide synthase heme domain in complex with (S)-6-(3-amino-2-(5-(2-(6-amino-4-methylpyridin-2-yl) ethyl)pyridin-3-yl)propyl)-4-methylpyridin-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.2.2 |
| Synchrotron site | ALS |
| Beamline | 8.2.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-02-15 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.931, 110.988, 163.974 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.080 - 1.820 |
| R-factor | 0.18793 |
| Rwork | 0.186 |
| R-free | 0.22703 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.991 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.080 | 1.000 |
| Number of reflections | 83379 | |
| <I/σ(I)> | 18.3 | 0.6 |
| Completeness [%] | 98.0 | 84.8 |
| Redundancy | 4.7 | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 20-22% PEG3350, 0.1 M MES, 0.14-0.20 M AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 35 UM SDS, 5 MM GSH, pH 5.8 |
