4CX3
Structure of rat neuronal nitric oxide synthase M336V D597N mutant heme domain in complex with 4-METHYL-6-(((3R,4R)-4-((5-(PYRIDIN-2-YL) PENTYL)OXY)PYRROLIDIN-3-YL)METHYL)PYRIDIN-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 | 2011-04-05 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.925, 110.680, 164.333 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 43.890 - 1.970 |
| R-factor | 0.1767 |
| Rwork | 0.175 |
| R-free | 0.20949 |
| Structure solution method | OTHER |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.393 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.000 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Rmerge | 0.040 | 0.310 |
| Number of reflections | 67100 | |
| <I/σ(I)> | 34.6 | 4.7 |
| Completeness [%] | 98.5 | 91.9 |
| Redundancy | 4 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 20-22% PEG3350, 0.1 MES PH 5.8, 140-200MM AMMONIUM ACETATE, 10% ETHYLENE GLYCOL, 35UM SDS, 5MM GSH |
