4XCT
Crystal structure of a hydroxamate based inhibitor ARP101 (EN73) in complex with the MMP-9 catalytic domain.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 1 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-12-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97857 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 39.600, 39.600, 163.960 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.295 - 1.300 |
| R-factor | 0.1701 |
| Rwork | 0.167 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4h3x |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.049 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 52.000 | 1.380 |
| High resolution limit [Å] | 1.300 | 1.300 |
| Rmerge | 0.060 | 1.392 |
| Number of reflections | 38007 | |
| <I/σ(I)> | 14.62 | 1.12 |
| Completeness [%] | 99.8 | 99.1 |
| Redundancy | 6.2 | 6.16 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | protein: hMMP-9-WT at 337 micro-M with 120 milli-M acetohydroxamic acid. precipitant: 40.5% MPEG 5,000, 180 mM imidazole piperidine, pH 8.5. Cryoprotectant: 40% CryoProtX-C1, 10% PEG 10K, 10% PCTP 50/50 |
