6BB3
Lactate Dehydrogenase in complex with inhibitor 3-((2-chlorophenyl)thio)-6-(6-((4-fluorophenyl)amino)pyridin-2-yl)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2013-09-17 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97915 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.700, 80.798, 103.047 |
Unit cell angles | 90.00, 96.77, 90.00 |
Refinement procedure
Resolution | 37.580 - 2.400 |
R-factor | 0.209 |
Rwork | 0.208 |
R-free | 0.22400 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1i10 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.100 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.490 |
High resolution limit [Å] | 2.400 | 2.400 |
Number of reflections | 47131 | 4834 |
<I/σ(I)> | 13.5 | 2.3 |
Completeness [%] | 96.4 | 99.5 |
Redundancy | 2.8 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | PEG3350, sodium malonate |