4ZU7
X-ray structure if the QdtA 3,4-ketoisomerase from Thermoanaerobacterium thermosaccharolyticum, double mutant Y17R/R97H, in complex with TDP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-12 |
| Detector | Bruker Platinum 135 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 136.557, 96.174, 111.755 |
| Unit cell angles | 90.00, 114.50, 90.00 |
Refinement procedure
| Resolution | 29.280 - 2.300 |
| R-factor | 0.19564 |
| Rwork | 0.192 |
| R-free | 0.25624 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4o9e |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.776 |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.400 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.065 | 0.244 |
| Number of reflections | 52869 | |
| <I/σ(I)> | 10.1 | 1.8 |
| Completeness [%] | 90.3 | 79.3 |
| Redundancy | 2.9 | 1.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 292 | 20-24% pentaerythrivol propoxylate (pp 5/4), 100 mM MES |
