3O63
Crystal Structure of Thiamin Phosphate Synthase from Mycobacterium tuberculosis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-08-05 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97918 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 83.610, 91.370, 124.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.700 - 2.350 |
R-factor | 0.2068 |
Rwork | 0.207 |
R-free | 0.26380 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.361 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.700 | 50.000 | 2.430 |
High resolution limit [Å] | 2.350 | 5.060 | 2.350 |
Rmerge | 0.076 | 0.046 | 0.174 |
Number of reflections | 16709 | ||
<I/σ(I)> | 12.5 | ||
Completeness [%] | 83.1 | 99 | 56.5 |
Redundancy | 3.6 | 3.7 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.4 | 295 | 1.6 M NaH2PO4, 0.4 M K2HPO4 100 mM phosphate-citrate buffer, pH 4.4, vapor diffusion, hanging drop, temperature 295K |