6PCB
Crystal structure of beta-ketoadipyl-CoA thiolase mutant (H356A) in complex with COA
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-08-25 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.95 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 110.487, 115.958, 128.866 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 1.610 |
R-factor | 0.16072 |
Rwork | 0.161 |
R-free | 0.19612 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | native structure |
RMSD bond length | 0.009 |
RMSD bond angle | 1.606 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | Auto-Rickshaw |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 80.000 | 1.700 |
High resolution limit [Å] | 1.610 | 1.610 |
Rmerge | 0.068 | 0.560 |
Rmeas | 0.081 | 0.669 |
Number of reflections | 413663 | 65788 |
<I/σ(I)> | 11.36 | 1.85 |
Completeness [%] | 99.3 | 97.6 |
Redundancy | 3.49 | 3.32 |
CC(1/2) | 0.998 | 0.695 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 299 | lithium chloride,PEG 6000,tris (pH- 7.3-8.3) |