3PNG
Structure of rat neuronal nitric oxide synthase heme domain in complex with 6-(((3R,4R)-4-(2-((2-fluoro-2-(3-fluorophenyl)ethyl)amino)ethoxy)pyrrolidin-3-yl)methyl)-4-methylpyridin-2-amine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-02-28 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1.000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.809, 110.750, 163.904 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.890 - 1.880 |
R-factor | 0.19536 |
Rwork | 0.193 |
R-free | 0.23543 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.016 |
RMSD bond angle | 1.635 |
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 | 1.910 |
High resolution limit [Å] | 1.880 | 1.880 |
Rmerge | 0.049 | 0.606 |
Number of reflections | 77570 | |
<I/σ(I)> | 29.6 | 2 |
Completeness [%] | 99.8 | 99.1 |
Redundancy | 4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.8 | 278 | 20-24% PEG3350, 0.1M MES, 100-140mM ammonium acetate, 5mM GSH, 35uM SDS, pH 5.8, VAPOR DIFFUSION, SITTING DROP, temperature 278K |