8GQF
Crystal structure of Thiolase
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 | 2021-03-06 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.9793 |
| Spacegroup name | P 1 |
| Unit cell lengths | 50.562, 82.266, 97.739 |
| Unit cell angles | 90.01, 75.00, 89.95 |
Refinement procedure
| Resolution | 31.490 - 1.800 |
| R-factor | 0.1828 |
| Rwork | 0.181 |
| R-free | 0.22020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ulq |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.691 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.091 | 0.079 | 0.294 |
| Rmeas | 0.107 | 0.093 | 0.350 |
| Rpim | 0.056 | 0.049 | 0.187 |
| Total number of observations | 462434 | ||
| Number of reflections | 134796 | 6637 | 6617 |
| <I/σ(I)> | 12.3 | ||
| Completeness [%] | 96.6 | 95.1 | 95.2 |
| Redundancy | 3.4 | 3.4 | 3.2 |
| CC(1/2) | 0.976 | 0.901 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 4% (v/v) polyethylenime 100 mM Sodium citrate, pH 5.6 500 mM Sodium chloride |
