5N5K
Human catalytic MMP-12 in complex with 5-(1,2-dithiolan-3-yl)-N-(3-hydroxypropyl)pentanamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-01-14 |
| Detector | OXFORD ONYX CCD |
| Wavelength(s) | 1.54 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 50.790, 60.170, 53.730 |
| Unit cell angles | 90.00, 114.61, 90.00 |
Refinement procedure
| Resolution | 25.620 - 1.800 |
| R-factor | 0.17017 |
| Rwork | 0.167 |
| R-free | 0.22736 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1y93 |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.160 |
| 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] | 25.630 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.062 | 0.420 |
| Number of reflections | 12935 | 1497 |
| <I/σ(I)> | 24.1 | 3.65 |
| Completeness [%] | 94.5 | 78.3 |
| Redundancy | 6.8 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1 M Tris-HCl, 20% PEG 6000 |
