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 |