3RQP
Structure of the endothelial nitric oxide synthase heme domain in complex with 6-{[(3R,4R)-4-(2-{[(2R/2S)-1-(3-fluorophenyl)propan-2-yl]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 | 2008-11-23 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.98085 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.949, 106.629, 156.909 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.430 - 2.350 |
R-factor | 0.18038 |
Rwork | 0.178 |
R-free | 0.22811 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1nse |
RMSD bond length | 0.014 |
RMSD bond angle | 1.522 |
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 | 2.390 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.086 | 0.666 |
Number of reflections | 41301 | |
<I/σ(I)> | 13.8 | 1.5 |
Completeness [%] | 99.5 | 99.2 |
Redundancy | 3.6 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 278 | 12-14% PEG3350, 0.1M Cacodylate, 0.2M magnesium acetate, 5mM TCEP, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 278K |