3QV8
Crystal structure of Leishmania mexicana pyruvate kinase(LmPYK)in complex with benzothiazole-2,5-disulfonic acid.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 120.554, 131.282, 167.602 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.410 - 2.450 |
| R-factor | 0.23608 |
| Rwork | 0.234 |
| R-free | 0.26576 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pkl |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.259 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.410 | 44.410 | 2.580 |
| High resolution limit [Å] | 2.450 | 7.750 | 2.450 |
| Rmerge | 0.095 | 0.051 | 0.563 |
| Number of reflections | 49123 | ||
| <I/σ(I)> | 16.1 | 38.4 | 4.1 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 7.3 | 6.8 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 277 | 7-16% PEG 8,000, 20 mM TEA buffer (pH 7.2), 50 mM MgCl2, 100 mM KCl and 10-25% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
