3LEA
Crystal structure of the catalytic domain of TACE with Isoindolinone-biphenyl-hydantoin inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E DW |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-08-03 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 102.481, 112.540, 51.272 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.630 - 2.000 |
| Rwork | 0.176 |
| R-free | 0.21900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bkc |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.040 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | BUSTER (2.9.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 40796 | |
| Completeness [%] | 99.7 | 10 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 295 | 15% PEG 6K, 10% 2-PROPANOL, 100 MM SODIUM ACETATE, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
