7OVY
Crystal structure of a dimeric based inhibitor JG34 in complex with the MMP-12 catalytic domain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-07-24 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.99190 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 51.340, 60.450, 54.050 |
| Unit cell angles | 90.00, 115.24, 90.00 |
Refinement procedure
| Resolution | 48.890 - 1.240 |
| R-factor | 0.185 |
| Rwork | 0.184 |
| R-free | 0.20900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4i03 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.81069) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.890 | 1.260 |
| High resolution limit [Å] | 1.240 | 1.240 |
| Number of reflections | 39946 | 1743 |
| <I/σ(I)> | 10.61 | |
| Completeness [%] | 92.9 | 52 |
| Redundancy | 9.5 | |
| CC(1/2) | 0.999 | 0.270 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | co-crystallization, with 100mM AHA and inhibitor JG-31 at 1.1 mM with reservoir: 17% PEG 20000, 0.2M Imidazole malate pH 8.5, 250 mM NaCl. |
