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 |