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 |
