5IXS
Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-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 | 2012-07-18 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.624, 81.229, 104.797 |
Unit cell angles | 90.00, 97.56, 90.00 |
Refinement procedure
Resolution | 37.800 - 2.050 |
R-factor | 0.17458 |
Rwork | 0.174 |
R-free | 0.22070 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1i10 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.351 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 37.800 | 2.128 |
High resolution limit [Å] | 2.050 | 2.050 |
Rmerge | 0.599 | |
<I/σ(I)> | 16.6 | 2.1 |
Completeness [%] | 98.2 | |
Redundancy | 3.5 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292 | PEG 3350, sodium malonate |