4CDT
Structure of rat neuronal nitric oxide synthase heme domain in complex with 7-((3-Fluorophenethylamino)ethyl)quinolin-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 | 2013-11-01 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.370, 111.820, 165.450 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 92.650 - 2.000 |
| R-factor | 0.1985 |
| Rwork | 0.196 |
| R-free | 0.24690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.879 |
| 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 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.110 | 0.660 |
| Number of reflections | 62187 | |
| <I/σ(I)> | 15.3 | 1.1 |
| Completeness [%] | 96.2 | 83.6 |
| Redundancy | 3.6 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 20-24% PEG3350, 0.1 MES PH5.8, 140-200MM AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 5MM GSH, 30UM SD |
