3IHK
Crystal Structure of thiamin pyrophosphokinase from S.mutans, Northeast Structural Genomics Consortium Target SmR83
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X4A |
Synchrotron site | NSLS |
Beamline | X4A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-04-26 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.97884 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 105.157, 105.157, 121.383 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 3.000 |
Rwork | 0.203 |
R-free | 0.24300 |
Structure solution method | Phenix |
RMSD bond length | 0.009 |
RMSD bond angle | 2.082 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 3.110 |
High resolution limit [Å] | 3.000 | 3.000 |
Rmerge | 0.146 | 0.611 |
Number of reflections | 59849 | |
<I/σ(I)> | 11.4 | 2.6 |
Completeness [%] | 99.9 | |
Redundancy | 4.4 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 293 | 0.1M LiCl, 0.1M Bis-Tris, 18% PEG3350, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K |