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 |