6BB1

Lactate Dehydrogenase in complex with inhibitor (R)-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	62.605, 155.297, 265.615
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.740 - 2.300
R-factor	0.204
Rwork	0.204
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i10
RMSD bond length	0.010
RMSD bond angle	1.140
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	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	110936	11116
<I/σ(I)>	11	1.8
Completeness [%]	95.9	97.2
Redundancy	5.3	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	PEG3350, sodium malonate