4A7B
MMP13 IN COMPLEX WITH A NOVEL SELECTIVE NON ZINC BINDING INHIBITOR CMPD22
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | RIGAKU CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 135.854, 36.220, 95.568 |
| Unit cell angles | 90.00, 131.10, 90.00 |
Refinement procedure
| Resolution | 72.020 - 2.200 |
| R-factor | 0.19568 |
| Rwork | 0.193 |
| R-free | 0.25327 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.813 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.6.0113) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 23.900 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.100 | 0.300 |
| Number of reflections | 17342 | |
| <I/σ(I)> | 7.6 | 3.2 |
| Completeness [%] | 95.3 | 78.6 |
| Redundancy | 3.62 | 3.16 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 10-27% PEG 3350, 1.5 M AMMONIUM FORMATE, 0.1 M TRIS/HCL PH 8.5 |
