3OE1
Pyruvate decarboxylase variant Glu473Asp from Z. mobilis in complex with reaction intermediate 2-lactyl-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 | 2008-08-22 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.9841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 67.493, 165.356, 95.869 |
| Unit cell angles | 90.00, 108.93, 90.00 |
Refinement procedure
| Resolution | 19.584 - 1.985 |
| R-factor | 0.1968 |
| Rwork | 0.194 |
| R-free | 0.24560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zpd |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.924 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.6.1_357) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.100 | |
| High resolution limit [Å] | 1.980 | 30.000 | 1.980 |
| Rmerge | 0.049 | 0.179 | |
| Number of reflections | 128527 | 18529 | |
| <I/σ(I)> | 16.57 | 5.8 | |
| Completeness [%] | 93.2 | 83.3 | |
| Redundancy | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | 10-12% PEG 1500 ,50 mM MES, 5 mM citrate, 0.5 mM thiamine diphosphate, 3 mM magnesium sulfate, 2.5 mg/mL protein , pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
