9QZ6
Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) structure in complex with 2-methylglyceryl-CoA and inactive cofactor 3-deaza-ThDP
This is a non-PDB format compatible entry.
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 | 2022-05-19 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9762 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 103.768, 146.493, 174.321 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 84.680 - 1.551 |
| Rwork | 0.158 |
| R-free | 0.18410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.789 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0430 (refmacat 0.4.88)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 84.680 | 1.694 |
| High resolution limit [Å] | 1.551 | 1.551 |
| Rmeas | 0.102 | 1.682 |
| Number of reflections | 104204 | 5211 |
| <I/σ(I)> | 18.7 | 1.6 |
| Completeness [%] | 92.3 | 72.2 |
| Redundancy | 13.8 | 13.3 |
| CC(1/2) | 1.000 | 0.640 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25% PEG 1500, 0.1 M MIB buffer pH 7.0, 5 mM 3-deazathiamin diphosphate, 1 mM 2-methylglyceryl-CoA, 5 mM MgCl2 |
