5AQE
Cooperative bio-metallic selectivity in a tailored protease enables creation of a C-C cross-coupling Heckase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2013-05-26 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.648, 61.246, 74.615 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.340 - 1.100 |
| R-factor | 0.07697 |
| Rwork | 0.076 |
| R-free | 0.08770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1gci |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.785 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.020 | 1.120 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.040 | 0.060 |
| Number of reflections | 96307 | |
| <I/σ(I)> | 33.3 | 17.9 |
| Completeness [%] | 98.0 | 92 |
| Redundancy | 6.3 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 9% PEG 3350, 50 MM AMMONIUM SULFATE, 0.1 M BIS-TRIS PH 5.5 |
