6SBU

X-ray Structure of Human LDHA with an Allosteric Inhibitor (Compound 3)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-04-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.975656
Spacegroup name	P 21 21 21
Unit cell lengths	78.445, 143.853, 311.225
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.800 - 2.910
R-factor	0.20848
Rwork	0.207
R-free	0.24447
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4l4r
RMSD bond length	0.006
RMSD bond angle	1.444
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.090
High resolution limit [Å]	2.910	2.910
Rmeas	0.156	1.078
Number of reflections	77153	12009
<I/σ(I)>	9.14	1.85
Completeness [%]	99.0	96.9
Redundancy	4.4	4.6
CC(1/2)	0.995	0.773

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES pH 7.5-7.7, 4-8% PEG 8000, 20% ethylene glycol, and 10% acetonitrile