5ARC
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 I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 120 |
| Detector technology | PIXEL |
| Collection date | 2014-01-23 |
| Detector | DECTRIS PIXEL |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 52.461, 61.005, 74.729 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.260 - 1.100 |
| R-factor | 0.10939 |
| Rwork | 0.109 |
| R-free | 0.12263 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1gci |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.739 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.260 | 1.120 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.060 | 0.540 |
| Number of reflections | 97753 | |
| <I/σ(I)> | 16.2 | 2.4 |
| Completeness [%] | 99.9 | 98.7 |
| Redundancy | 6.1 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 25% PEG 3350, 100 MM AMMONIUM SULPHATE, 0.1 M BIS TRIS PROPANE PH 8.5 |
