5B5O
Crystal structure of the catalytic domain of MMP-13 complexed with N-phenyl-4-((4H-1,2,4-triazol-3-ylsulfanyl)methyl)-1,3-thiazol-2-amine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.3 |
| Synchrotron site | ALS |
| Beamline | 5.0.3 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-07-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97645 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 136.409, 36.060, 95.948 |
| Unit cell angles | 90.00, 131.09, 90.00 |
Refinement procedure
| Resolution | 33.750 - 1.200 |
| R-factor | 0.1648 |
| Rwork | 0.164 |
| R-free | 0.18540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 830c |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.224 |
| Data reduction software | SCALEPACK |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.220 |
| High resolution limit [Å] | 1.200 | 3.260 | 1.200 |
| Rmerge | 0.051 | 0.031 | 0.363 |
| Number of reflections | 104586 | ||
| <I/σ(I)> | 15.5 | ||
| Completeness [%] | 94.9 | 97.4 | 60.4 |
| Redundancy | 3 | 3.4 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 100mM TrisHCl, 1500mM ammonium formate, 10.4% PEG8000 |
