3N2U
Crystal structure of the catalytic domain of human MMP12 complexed with the inhibitor N-hydroxy-2-(4-methoxy-N(2-(3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)ethyl)phenylsulfonamido)acetamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2003-10-28 |
Detector | OXFORD ONYX CCD |
Wavelength(s) | 1.54056 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 51.394, 60.446, 54.043 |
Unit cell angles | 90.00, 114.67, 90.00 |
Refinement procedure
Resolution | 30.220 - 1.810 |
R-factor | 0.16585 |
Rwork | 0.161 |
R-free | 0.21899 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1y93 |
RMSD bond length | 0.012 |
RMSD bond angle | 1.210 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.220 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.042 | 0.115 |
Number of reflections | 12054 | |
<I/σ(I)> | 12.9 | 6.4 |
Completeness [%] | 86.2 | 24.7 |
Redundancy | 3.8 | 1.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 0.1M TRIS, 30% PEG 6000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |