4JSI
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-((3-(((3-fluorophenethyl)amino)methyl)phenoxy)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 | 2010-11-19 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.097 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.597, 110.778, 164.565 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.700 - 2.090 |
| R-factor | 0.19563 |
| Rwork | 0.193 |
| R-free | 0.24139 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.564 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | REFMAC |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.130 |
| High resolution limit [Å] | 2.090 | 2.090 |
| Rmerge | 0.075 | 0.656 |
| Number of reflections | 56724 | |
| <I/σ(I)> | 22.6 | 2.3 |
| Completeness [%] | 99.5 | 99.9 |
| Redundancy | 4 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1 M MES, 100 mM ammonium acetate, 10% ethylene glycol, 5 mM GSH, 30 uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
