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 |