6HE0
Crystal structure of 2-Hydroxyisobutyryl-CoA Ligase (HCL) in complex with 2-HIB-AMP and CoA in the thioesterfication state
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-02-08 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.918 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 95.054, 95.054, 100.742 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 38.100 - 2.310 |
| R-factor | 0.169 |
| Rwork | 0.166 |
| R-free | 0.22200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2y4o |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.430 |
| High resolution limit [Å] | 2.310 | 2.310 |
| Rmerge | 0.078 | 0.331 |
| Number of reflections | 23659 | 3391 |
| <I/σ(I)> | 16.2 | 5 |
| Completeness [%] | 99.8 | 99 |
| Redundancy | 8.2 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M TRIS PH 8.0, 24% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K |
