3UK1
Crystal structure of a transketolase from Burkholderia thailandensis with an oxidized cysteinesulfonic acid in the active site
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-10-28 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 145.350, 145.350, 142.040 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.150 |
| R-factor | 0.1875 |
| Rwork | 0.185 |
| R-free | 0.22500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2r5n |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.489 |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.3.0) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.210 | |
| High resolution limit [Å] | 2.150 | 9.620 | 2.150 |
| Rmerge | 0.076 | 0.031 | 0.514 |
| Number of reflections | 82278 | 981 | 6043 |
| <I/σ(I)> | 16.08 | 32.87 | 3.62 |
| Completeness [%] | 99.2 | 92.1 | 99.9 |
| Redundancy | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 289 | ButhA.01294.a.A1 PS01189 at 44.4 mg/mL against Emerald BioSystems Wizard III screen condition D6, 30% PEG 4000, 0.1 M Tris pH 8.5, 0.2 M lithium sulfate and 25% ethylene glycol as cryo-protectant, crystal tracking ID 225951d6, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
