5XG4
Crystal structure of uPA in complex with quercetin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NFPSS BEAMLINE BL19U1 |
Synchrotron site | NFPSS |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-08-14 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.987 |
Spacegroup name | H 3 |
Unit cell lengths | 119.969, 119.969, 41.780 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 50.000 - 3.000 |
R-factor | 0.175 |
Rwork | 0.170 |
R-free | 0.25800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4dva |
RMSD bond length | 0.009 |
RMSD bond angle | 1.413 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | |
High resolution limit [Å] | 3.000 | |
Rmerge | 0.059 | 0.108 |
Number of reflections | 4317 | |
<I/σ(I)> | 43.3 | |
Completeness [%] | 96.4 | |
Redundancy | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 50mM sodium citrate at pH 4.6, 1.95M (NH4)2SO4, 0.03% NaN3, 5% PEG 400 |