3EWJ
Crystal structure of catalytic domain of TACE with carboxylate inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-BM |
Synchrotron site | APS |
Beamline | 17-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-08-03 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 72.398, 76.176, 103.565 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.860 - 1.800 |
R-factor | 0.1813 |
Rwork | 0.181 |
R-free | 0.21050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2fv9 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.061 |
Data reduction software | DENZO |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (2.1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.046 | 0.326 |
Number of reflections | 51745 | |
<I/σ(I)> | 2413 | 3.1 |
Completeness [%] | 97.9 | 5 |
Redundancy | 4.6 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 295 | 15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K, VAPOR DIFFUSION, HANGING DROP |