8GQN
X-ray structure of thiolase with CoA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 7A (6B, 6C1) |
| Synchrotron site | PAL/PLS |
| Beamline | 7A (6B, 6C1) |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2019-04-06 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 73.836, 94.180, 113.255 |
| Unit cell angles | 90.00, 107.47, 90.00 |
Refinement procedure
| Resolution | 34.380 - 2.700 |
| R-factor | 0.2133 |
| Rwork | 0.209 |
| R-free | 0.30090 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4n44 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.628 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.750 |
| High resolution limit [Å] | 2.700 | 7.320 | 2.700 |
| Rmerge | 0.152 | 0.104 | 0.294 |
| Rmeas | 0.178 | 0.120 | 0.364 |
| Rpim | 0.092 | 0.059 | 0.210 |
| Total number of observations | 124439 | ||
| Number of reflections | 39810 | 2083 | 1936 |
| <I/σ(I)> | 9.4 | ||
| Completeness [%] | 97.6 | 98.6 | 94.6 |
| Redundancy | 3.1 | 3.7 | 2.5 |
| CC(1/2) | 0.984 | 0.803 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% (w/v) PEG 3350 200 mM Magnesium formate dihydrate |
