3PNH
Structure of Bovine Endothelial 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 BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-05-15 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.939, 106.997, 156.860 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.460 - 1.930 |
R-factor | 0.16562 |
Rwork | 0.164 |
R-free | 0.20438 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.016 |
RMSD bond angle | 1.523 |
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 | 1.960 |
High resolution limit [Å] | 1.930 | 1.930 |
Rmerge | 0.069 | 0.542 |
Number of reflections | 73344 | |
<I/σ(I)> | 17.6 | 2 |
Completeness [%] | 98.8 | 99.9 |
Redundancy | 4.1 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 12-16% PEG3350, 0.1M Cacodylate, 0.1M Mg acetate, 5mM TCEP, 2mM imidazole, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |