5ARD
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 | PIXEL |
Collection date | 2014-02-02 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 52.059, 61.280, 74.660 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.370 - 1.550 |
R-factor | 0.13594 |
Rwork | 0.135 |
R-free | 0.15442 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1gci |
RMSD bond length | 0.017 |
RMSD bond angle | 1.768 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.370 | 1.580 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmerge | 0.080 | 0.500 |
Number of reflections | 35362 | |
<I/σ(I)> | 13.4 | 3.3 |
Completeness [%] | 99.9 | 100 |
Redundancy | 5 | 5.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 33% PEG 3350, 100 MM AMMONIUM SULFATE, 0.1 M TRIS PH 7.5 |