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