5V3X
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor TAM1
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 | 2013-03-20 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 89.207, 109.546, 57.019 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.586 - 1.936 |
R-factor | 0.2004 |
Rwork | 0.198 |
R-free | 0.24670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5v3w |
RMSD bond length | 0.008 |
RMSD bond angle | 1.130 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
High resolution limit [Å] | 1.936 | 5.260 | 1.940 |
Rmerge | 0.118 | 0.049 | |
Rmeas | 0.118 | 0.055 | |
Rpim | 0.064 | 0.022 | |
Number of reflections | 40346 | ||
<I/σ(I)> | 8.5 | ||
Completeness [%] | 95.4 | 96.4 | 99 |
Redundancy | 6.6 | 6 | 5.1 |
CC(1/2) | 0.996 | 0.136 |
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 |