7PT2
Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) mutant E493Q structure in complex with substrate 2-HIB-CoA and inactive cofactor 3-deaza-ThDP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-11 |
Detector | DECTRIS EIGER2 XE 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 103.674, 145.481, 174.198 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 87.099 - 1.762 |
Rwork | 0.147 |
R-free | 0.18540 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.014 |
RMSD bond angle | 1.849 |
Data reduction software | autoPROC |
Data scaling software | STARANISO |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 87.099 | 1.961 |
High resolution limit [Å] | 1.762 | 1.762 |
Rmerge | 0.103 | 1.382 |
Rpim | 0.031 | 0.433 |
Number of reflections | 83716 | 4186 |
<I/σ(I)> | 15 | 1.7 |
Completeness [%] | 95.4 | 71.5 |
Redundancy | 11.9 | 11.1 |
CC(1/2) | 0.999 | 0.736 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 25% PEG 1500, 0.1 M MIB buffer pH 7.0, 5 mM 3-deazathiamin diphosphate, 1 mM 2-Hydroxybutyryl-CoA, 5 mM MgCl2, 5 mM ADP |