4FOX
Crystal Structure of Mtb ThyA in complex with dUMP and Raltitrexed
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-02-10 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.91924 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 91.342, 138.444, 99.948 |
Unit cell angles | 90.00, 107.00, 90.00 |
Refinement procedure
Resolution | 45.009 - 2.300 |
R-factor | 0.2149 |
Rwork | 0.213 |
R-free | 0.25770 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3qj7 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.767 |
Data reduction software | d*TREK (9.7 W8RSSI) |
Data scaling software | d*TREK |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 69.220 | 69.220 | 2.380 |
High resolution limit [Å] | 2.300 | 4.950 | 2.300 |
Rmerge | 0.112 | 0.084 | 0.363 |
Total number of observations | 47326 | 41457 | |
Number of reflections | 102988 | ||
<I/σ(I)> | 7.6 | 17.1 | 2.8 |
Completeness [%] | 97.8 | 98.6 | 96.5 |
Redundancy | 4.05 | 4.29 | 4.09 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.4 | 298 | 2M ammonium sulfate, 0.1M imidazole 6.4, 5mM spermine, VAPOR DIFFUSION, HANGING DROP, temperature 298K |