5N5J
Human MMP12 in complex with 3-(5-(1,2-dithiolan-3-yl)pentanamido)propane-1-sulfonate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-12-15 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 50.926, 60.470, 53.844 |
| Unit cell angles | 90.00, 114.55, 90.00 |
Refinement procedure
| Resolution | 24.290 - 1.800 |
| R-factor | 0.12909 |
| Rwork | 0.125 |
| R-free | 0.19533 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1y93 |
| RMSD bond length | 0.022 |
| RMSD bond angle | 1.979 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.490 | 1.840 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.076 | 0.175 |
| Rpim | 0.031 | 0.175 |
| Number of reflections | 12916 | 291 |
| <I/σ(I)> | 5.6 | 3.1 |
| Completeness [%] | 93.4 | 77.4 |
| Redundancy | 6.2 | 1.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1 M Tris-HCl, 20% PEG 6000 |
