5IXS

Lactate Dehydrogenase in complex with hydroxylactam inhibitor compound 9: (6R)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(3-hydroxyphenyl)-6-(thiophen-3-yl)-5,6-dihydropyridin-2(1H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	110
Detector technology	PIXEL
Collection date	2012-07-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	74.624, 81.229, 104.797
Unit cell angles	90.00, 97.56, 90.00

Refinement procedure

Resolution	37.800 - 2.050
R-factor	0.17458
Rwork	0.174
R-free	0.22070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1i10
RMSD bond length	0.007
RMSD bond angle	1.351
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.800	2.128
High resolution limit [Å]	2.050	2.050
Rmerge		0.599
<I/σ(I)>	16.6	2.1
Completeness [%]	98.2
Redundancy	3.5	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	292	PEG 3350, sodium malonate