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 |
