6ITO
Crystal structure of pyruvate kinase (PYK) from Mycobacterium tuberculosis in complex with Oxalate, AMP and inhibitor Ribose 5-Phosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06DA |
Synchrotron site | SLS |
Beamline | X06DA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-03 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 1.00 |
Spacegroup name | P 31 |
Unit cell lengths | 125.550, 125.550, 143.821 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 62.770 - 2.550 |
R-factor | 0.20773 |
Rwork | 0.206 |
R-free | 0.24762 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wsc |
RMSD bond length | 0.011 |
RMSD bond angle | 1.219 |
Data reduction software | MOSFLM |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0232) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 62.770 | 2.600 |
High resolution limit [Å] | 2.550 | 2.550 |
Rmerge | 0.124 | 0.940 |
Number of reflections | 82657 | 4510 |
<I/σ(I)> | 8.8 | 1.6 |
Completeness [%] | 100.0 | 100 |
Redundancy | 4 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 277 | 12% PEG 8000, 20% glycerol, 50 mM triethanolamine-HCl (TEA) buffer pH 7.2, 100 mM KCl, 50 mM MgCl2, 5 mM oxalate, 5 mM AMP, 5 mM D-ribose 5-phosphate |