5V3W
Crystal Structure of the Apo form of Thioesterase domain of Mtb Pks13
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-12-24 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 88.666, 106.913, 57.815 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.250 - 1.723 |
R-factor | 0.1709 |
Rwork | 0.169 |
R-free | 0.20110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3tej |
RMSD bond length | 0.010 |
RMSD bond angle | 1.249 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.750 |
High resolution limit [Å] | 1.720 | 4.670 | 1.720 |
Rmerge | 0.089 | 0.041 | 0.548 |
Rmeas | 0.096 | 0.044 | 0.596 |
Rpim | 0.034 | 0.016 | 0.228 |
Number of reflections | 58556 | ||
<I/σ(I)> | 10.7 | ||
Completeness [%] | 99.8 | 98.7 | 99.6 |
Redundancy | 7.7 | 7.4 | 6.4 |
CC(1/2) | 0.998 | 0.849 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 290 | 0.1 M Tris-HCl, 2.0-1.8 M ammonium sulfate, 2%-5% v/v PPG P400 |