6BAZ
Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2013-01-25 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9774 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.700, 80.083, 103.673 |
Unit cell angles | 90.00, 97.37, 90.00 |
Refinement procedure
Resolution | 46.300 - 2.700 |
R-factor | 0.2136 |
Rwork | 0.213 |
R-free | 0.26060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1i10 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.060 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.800 |
High resolution limit [Å] | 2.700 | 2.700 |
Number of reflections | 33171 | 3295 |
<I/σ(I)> | 12.8 | |
Completeness [%] | 98.7 | 98.1 |
Redundancy | 3.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | PEG3350, sodium malonate |