2G25

E. Coli Pyruvate Dehydrogenase Phosphonolactylthiamin Diphosphate Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	93
Detector technology	AREA DETECTOR
Collection date	2002-03-25
Detector	SIEMENS HI-STAR
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	81.570, 142.510, 82.090
Unit cell angles	90.00, 102.37, 90.00

Refinement procedure

Resolution	8.000 - 2.100
R-factor	0.185
Rwork	0.185
R-free	0.24400
Structure solution method	DIFFERENCE FOURIER
Starting model (for MR)	1l8a
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	FBSCALE
Data scaling software	X-GEN
Phasing software	PHASES
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.500	2.190
High resolution limit [Å]	2.100	2.100
Rmerge	0.065
Number of reflections	99699
<I/σ(I)>	24.82	5.51
Completeness [%]	94.0	60
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	PEG2000 MONOMETHYL ETHER, PROPANOL, SODIUM AZIDE, HEPES BUFFER, MAGNESIUM CHLORIDE, PHOSPHONOLACTYL- THIAMIN DIPHOSPHATE, PH 7.00, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K