8TQG
Crystal Structure of Mtb Pks13 Thioesterase domain in complex with inhibitor X20419
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 | PIXEL |
Collection date | 2021-09-28 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 1.03317 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 66.626, 66.626, 129.953 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.290 - 2.200 |
R-factor | 0.2457 |
Rwork | 0.242 |
R-free | 0.31290 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.008 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 66.630 | 2.270 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.113 | 2.240 |
Rpim | 0.049 | 0.931 |
Number of reflections | 15367 | 1295 |
<I/σ(I)> | 8.9 | |
Completeness [%] | 99.0 | |
Redundancy | 6.2 | |
CC(1/2) | 0.998 | 0.598 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 290 | 0.1 M TRIS-HCL, 2.0-1.8 M AMMONIUM SULFATE, 2%-5% V/V PPG P400 |