3UFT
Structure of rat nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(4-(3-chloro-5-fluorophenoxy)butoxy)pyrrolidin-3-yl)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 | 2010-11-20 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.097 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 51.845, 111.224, 164.111 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.990 - 2.078 |
| R-factor | 0.20837 |
| Rwork | 0.206 |
| R-free | 0.25974 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1om4 |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.865 |
| 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 | 2.120 |
| High resolution limit [Å] | 2.078 | 2.078 |
| Rmerge | 0.084 | 0.656 |
| Number of reflections | 57805 | |
| <I/σ(I)> | 29.8 | 2.1 |
| Completeness [%] | 99.7 | 99.7 |
| Redundancy | 4.8 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 277 | 20-24% PEG3350, 0.1M MES, 140-200mM Ammonium Sulfate, 10% Ethylene Glycol, 5mM GSH, 35uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
