7Q52
Crystal structure of S/T protein kinase PknG from Mycobacterium tuberculosis in complex with inhibitor L2W
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 196 |
Detector technology | PIXEL |
Collection date | 2021-10-04 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.9763 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 77.327, 37.016, 106.781 |
Unit cell angles | 90.00, 105.50, 90.00 |
Refinement procedure
Resolution | 51.502 - 2.350 |
Rwork | 0.215 |
R-free | 0.26760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4y12 |
RMSD bond length | 0.004 |
RMSD bond angle | 1.246 |
Data reduction software | XDS (VERSION Feb 5, 2021) |
Data scaling software | Aimless (0.7.7) |
Phasing software | MOLREP (11.7.03) |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.500 | 2.430 |
High resolution limit [Å] | 2.350 | 2.350 |
Number of reflections | 12303 | 1180 |
<I/σ(I)> | 1.67 | |
Completeness [%] | 98.4 | 98.1 |
Redundancy | 6.8 | 6.9 |
CC(1/2) | 0.999 | 0.699 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 292 | Mother Liquor: 0.2M CaCl2, 0.2 M TRIS, pH 8.5 and 20 % (w/v) PEG 4000 |