5B5P
Crystal structure of the catalytic domain of MMP-13 complexed with 4-oxo-N-(3-(2-(1H-1,2,4-triazol-3-ylsulfanyl)ethoxy)benzyl)-3,4-dihydroquinazoline-2-carboxamide
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 | 2012-08-03 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97645 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 135.798, 36.281, 96.382 |
| Unit cell angles | 90.00, 130.14, 90.00 |
Refinement procedure
| Resolution | 36.840 - 1.600 |
| R-factor | 0.175 |
| Rwork | 0.173 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5b5o |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.181 |
| 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 | 1.630 |
| High resolution limit [Å] | 1.600 | 4.340 | 1.600 |
| Rmerge | 0.074 | 0.042 | 0.443 |
| Number of reflections | 46398 | ||
| <I/σ(I)> | 13.8 | ||
| Completeness [%] | 97.1 | 98.3 | 68.5 |
| Redundancy | 3.8 | 3.7 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 100mM TrisHCl, 1000mM ammonium formate, 15.3% PEG8000 |
