6MVA

LDHA structure in complex with inhibitor 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	193
Detector technology	CCD
Collection date	2012-06-13
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	78.541, 81.493, 103.532
Unit cell angles	90.00, 98.55, 90.00

Refinement procedure

Resolution	37.860 - 2.020
R-factor	0.19
Rwork	0.190
R-free	0.20900
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.020	4.420	2.050
Rmerge	0.095	0.059	0.619
Number of reflections	81874	8367	8203
<I/σ(I)>	10
Completeness [%]	98.9	99	99.5
Redundancy	3.3	3.3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		292	30% PEG 3350 0.1M HEPES