3SRK
A new class of suicide inhibitor blocks nucleotide binding to pyruvate kinase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-07-03 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 122.420, 130.160, 166.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.310 - 2.650 |
| R-factor | 0.22558 |
| Rwork | 0.223 |
| R-free | 0.26620 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.889 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.850 | 2.790 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.090 | 0.641 |
| Number of reflections | 37894 | |
| <I/σ(I)> | 8.3 | 1.7 |
| Completeness [%] | 100.0 | 98.8 |
| Redundancy | 2.8 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 277 | 12-16% polyethyleneglycol (PEG) 8000, 20 mM TEA buffer (pH 7.2), 50 mM MgCl2, 100 mM KCl and 10% glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
