7PT1
Actinobacterial 2-hydroxyacyl-CoA lyase (AcHACL) 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 | 2021-07-15 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 103.950, 146.138, 174.749 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 87.374 - 1.553 |
| Rwork | 0.160 |
| R-free | 0.19360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4rji |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.853 |
| Data reduction software | autoPROC |
| Data scaling software | STARANISO |
| Phasing software | MoRDa |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 87.374 | 1.752 |
| High resolution limit [Å] | 1.553 | 1.553 |
| Rmerge | 0.114 | 1.537 |
| Rpim | 0.035 | 0.473 |
| Number of reflections | 100209 | 5010 |
| <I/σ(I)> | 10.1 | 1.9 |
| Completeness [%] | 89.4 | 60.9 |
| Redundancy | 11.4 | |
| CC(1/2) | 0.999 | 0.644 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 25% PEG 1500, 0.1 M MIB buffer (sodium malonate dibasic monohydrate, imidazole, boric acid) pH 6.0 5 mM 3-deazathiamin diphosphate, 1 mM 2-Hydroxyisobutyryl-CoA, 5 mM MgCl2, 5 mM ADP |
