4R68

Lactate Dehydrogenase in complex with inhibitor compound 31

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	2012-04-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97945
Spacegroup name	P 1 21 1
Unit cell lengths	77.642, 81.070, 102.476
Unit cell angles	90.00, 98.75, 90.00

Refinement procedure

Resolution	57.124 - 2.112
R-factor	0.1561
Rwork	0.155
R-free	0.19670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m49
RMSD bond length	0.007
RMSD bond angle	1.094
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall
Low resolution limit [Å]	57.124
High resolution limit [Å]	2.110
Number of reflections	70252
<I/σ(I)>	10.3
Completeness [%]	96.8
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	PEG 3350, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K