3UFQ
Structure of rat nitric oxide synthase heme domain in complex with 6-(((3S,4S)-4-(((E)-5-(3-fluorophenyl)pent-4-en-1-yl)oxy)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 | 2011-05-26 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.10 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.144, 110.969, 164.517 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.000 - 2.058 |
R-factor | 0.19172 |
Rwork | 0.190 |
R-free | 0.23071 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1om4 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.476 |
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 | 2.090 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.067 | 0.536 |
Number of reflections | 59092 | |
<I/σ(I)> | 24.5 | 1.9 |
Completeness [%] | 98.4 | 94.5 |
Redundancy | 3.7 | 3.7 |
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 |