4KXY
Human transketolase in complex with ThDP analogue (R)-2-(1,2-dihydroxyethyl)-3-deaza-ThDP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-11-22 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.9841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 73.150, 86.050, 92.730 |
| Unit cell angles | 90.00, 94.12, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.260 |
| R-factor | 0.1538 |
| Rwork | 0.154 |
| R-free | 0.20380 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3mos |
| RMSD bond length | 0.012 |
| RMSD bond angle | 318.000 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX |
| Refinement software | SHELX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 50.000 | 1.360 |
| High resolution limit [Å] | 1.260 | 17.000 | 1.260 |
| Rmerge | 0.066 | 0.015 | 0.599 |
| Number of reflections | 307778 | 110 | 62957 |
| <I/σ(I)> | 13.07 | 34.14 | 2.25 |
| Completeness [%] | 99.6 | 80.3 | 99.7 |
| Redundancy | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.9 | 293 | Reservoir mixture of 13.5-15 % PEG 6000 (W/V), 4% PEG 400 (v/v), 2 % glycerol (v/v), pH 7.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
