5W8L

Crystal Structure of Lactate Dehydrogenase A in complex with inhibitor compound 59 and NADH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 21 21 2
Unit cell lengths	135.340, 95.340, 121.720
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.970 - 1.950
Rwork	0.147
R-free	0.17600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	proprietary structure of the same target
RMSD bond length	0.006
RMSD bond angle	0.907
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.122	0.505
Number of reflections	114689
<I/σ(I)>	10.06	3.31
Completeness [%]	99.6	100
Redundancy	6.26

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6	289	8% PEG 8000, 100 mM Cacodylate, pH 6.0, 200 mM NaCl