3QJ7
Crystal Structure of the Mycobacterium tuberculosis Thymidylate synthase (ThyA) bound to dUMP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-21 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97932 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 184.956, 84.850, 130.065 |
| Unit cell angles | 90.00, 131.21, 90.00 |
Refinement procedure
| Resolution | 32.053 - 2.504 |
| R-factor | 0.167 |
| Rwork | 0.164 |
| R-free | 0.21660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bid |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.128 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.540 |
| High resolution limit [Å] | 2.500 | 6.780 | 2.500 |
| Rmerge | 0.066 | 0.033 | 0.371 |
| Number of reflections | 52086 | ||
| <I/σ(I)> | 19.7 | 58.84 | 4.53 |
| Completeness [%] | 99.7 | 98.9 | 99.7 |
| Redundancy | 3.9 | 3.9 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 298 | 30% Peg 3k, 100mM Tris, 200mM NaCl, spermine additive, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
