4QSM

Crystal structure of human muscle L-lactate dehydrogenase in complex with inhibitor 2, 3-{[7-(2,4-dimethoxypyrimidin-5-yl)-3-sulfamoylquinolin-4-yl]amino}benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-02
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	147.310, 147.310, 334.490
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.620 - 3.000
R-factor	0.172
Rwork	0.167
R-free	0.24700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.551
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	3.080
High resolution limit [Å]	3.000	22.450	3.030
Rmerge		0.025	1.020
Number of reflections	84925
<I/σ(I)>		46.8	2.2
Completeness [%]	99.9	89.3	99.9
Redundancy		6	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	50 mM LiCl, PEG400 41 % w/v, 100 mM Bis-tris propane, pH 7.0, VAPOR DIFFUSION, temperature 293K