6BB2
Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-(4-fluorophenoxy)-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 21 21 21 |
Unit cell lengths | 65.183, 158.561, 264.978 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.790 - 2.470 |
R-factor | 0.19 |
Rwork | 0.190 |
R-free | 0.23600 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1i10 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.180 |
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 | 2.560 |
High resolution limit [Å] | 2.470 | 2.470 |
Number of reflections | 90892 | 8990 |
<I/σ(I)> | 10.1 | 2 |
Completeness [%] | 91.5 | 91.04 |
Redundancy | 4.8 | 3.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | PEG3350, sodium malonate |