3QN7
Potent and selective bicyclic peptide inhibitor (UK18) of human urokinase-type plasminogen activator(uPA)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID14-4 |
Synchrotron site | ESRF |
Beamline | ID14-4 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-10-29 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.939 |
Spacegroup name | H 3 |
Unit cell lengths | 121.250, 121.250, 42.720 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.570 - 1.900 |
R-factor | 0.19822 |
Rwork | 0.195 |
R-free | 0.25233 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2NWN.pdb |
RMSD bond length | 0.021 |
RMSD bond angle | 1.900 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | PHASES |
Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.570 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.079 | 0.405 |
Number of reflections | 18155 | |
<I/σ(I)> | 12.2 | 3.9 |
Completeness [%] | 99.8 | 100 |
Redundancy | 5.4 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.3 | 293 | 2M ammonium sulfate, 0.05M sodium citrate, 5%(v/v) PEG 400, pH 4.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K |