3LM8
Crystal Structure of Thiamine pyrophosphokinase from Bacillus subtilis, Northeast Structural Genomics Consortium Target SR677
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X4C |
Synchrotron site | NSLS |
Beamline | X4C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-04-21 |
Detector | MAR CCD 165 mm |
Spacegroup name | P 1 |
Unit cell lengths | 48.943, 62.153, 84.161 |
Unit cell angles | 82.89, 82.02, 87.61 |
Refinement procedure
Resolution | 20.000 - 2.600 |
R-factor | 0.213 |
Rwork | 0.213 |
R-free | 0.25300 |
Structure solution method | MIR |
Starting model (for MR) | 3k94 |
RMSD bond length | 0.007 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | BALBES |
Refinement software | CNS (1.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.690 |
High resolution limit [Å] | 2.600 | 2.600 |
Rmerge | 0.075 | 0.277 |
Number of reflections | 57881 | |
<I/σ(I)> | 7.2 | 1.9 |
Completeness [%] | 93.7 | 91 |
Redundancy | 1.9 | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5 | 293 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: 0.1M KH2PO4, 0.1M Na-acetate, 12% PEG-20K, VAPOR DIFFUSION, HANGING DROP, temperature 293K |