5IXY
Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 31: (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 110 |
| Detector technology | CCD |
| Collection date | 2013-09-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.452, 80.696, 102.236 |
| Unit cell angles | 90.00, 97.90, 90.00 |
Refinement procedure
| Resolution | 33.100 - 3.000 |
| R-factor | 0.2371 |
| Rwork | 0.236 |
| R-free | 0.27910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1i10 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.080 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 33.100 | 3.110 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.402 | |
| Number of reflections | 22595 | |
| <I/σ(I)> | 10.4 | 3.4 |
| Completeness [%] | 95.2 | |
| Redundancy | 3.1 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292 | PEG 3350, sodium malonate |
