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 |