1NI4

HUMAN PYRUVATE DEHYDROGENASE

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-23
Wavelength(s)	0.97962, 0.97978, 0.96439
Spacegroup name	P 21 21 21
Unit cell lengths	64.337, 126.889, 190.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.200 * - 2.100 *
R-factor	0.202
Rwork	0.202
R-free	0.24400
Structure solution method	MAD, molecular replacement
RMSD bond length	0.006
RMSD bond angle	22.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	45.200
High resolution limit [Å]	2.100 *
Rmerge	0.165
Number of reflections	175408
Completeness [%]	95.8 *
Redundancy	2.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	295 *	PEG 3350, sodium thiocyanate, magnesium chloride, thiamin pyrophosphate, sodium azide, isopropanol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	17 (mg/ml)
2	1	reservoir		200 (mM)
3	1	reservoir	PEG3350	12 (%)
4	1	reservoir	1,2-propanediol	10 (%(v/v))
5	1	reservoir	potassium phosphate	50 (mM)	pH8.0