4WZV
Crystal structure of a hydroxamate based inhibitor EN140 in complex with the MMP-9 catalytic domain
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-24 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.933 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 39.950, 97.390, 45.670 |
| Unit cell angles | 90.00, 112.72, 90.00 |
Refinement procedure
| Resolution | 42.126 - 1.650 |
| R-factor | 0.1787 |
| Rwork | 0.176 |
| R-free | 0.22950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4h3x |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.111 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | REFMAC |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.750 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.166 | 1.339 |
| Number of reflections | 38365 | |
| <I/σ(I)> | 8.41 | 1.19 |
| Completeness [%] | 99.0 | 94.9 |
| Redundancy | 4.17 | 3.92 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.25 | 293 | protein: 5mg/mL hMMP9-WT with 120 milli-M acetohydroxamic acid. Reservoir: 36% MPEG 5K, 90mM bicine, pH 7.25. Cryoprotectant: 40% MPEG 5K, 5% Di-ethyleneglycol, 10% AAB buffer, pH 8.0 |
