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 |