6BB0
Lactate Dehydrogenase in complex with inhibitor (R)-3-((2-chlorophenyl)thio)-6-(3-((4-fluorophenyl)amino)phenyl)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL11-1 |
| Synchrotron site | SSRL |
| Beamline | BL11-1 |
| Temperature [K] | 110 |
| Detector technology | PIXEL |
| Collection date | 2012-07-12 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.125, 80.968, 103.214 |
| Unit cell angles | 90.00, 98.33, 90.00 |
Refinement procedure
| Resolution | 38.650 - 1.950 |
| R-factor | 0.16753 |
| Rwork | 0.166 |
| R-free | 0.21507 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.509 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.000 | 2.050 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Number of reflections | 91115 | 13021 |
| <I/σ(I)> | 16.6 | 2.3 |
| Completeness [%] | 97.8 | 95.9 |
| Redundancy | 3.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | PEG3350, sodium malonate |
