3RTT
Human MMP-12 catalytic domain in complex with*(R)-N*-Hydroxy-1-(phenethylsulfonyl)pyrrolidine-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | OXFORD DIFFRACTION ENHANCE ULTRA |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2005-12-16 |
Detector | OXFORD ONYX CCD |
Wavelength(s) | 1.5406 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 51.487, 60.431, 54.207 |
Unit cell angles | 90.00, 115.21, 90.00 |
Refinement procedure
Resolution | 30.200 - 1.820 |
R-factor | 0.24152 |
Rwork | 0.234 |
R-free | 0.31676 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1y93 |
RMSD bond length | 0.021 |
RMSD bond angle | 1.976 |
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] | 30.200 | 1.900 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.093 | 0.267 |
Number of reflections | 11689 | |
<I/σ(I)> | 7 | 2.8 |
Completeness [%] | 96.6 | 84.5 |
Redundancy | 6.5 | 2.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 298 | 0.1 M Tris-HCl, 30% PEG6000, 1 M LiCl, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |