1H1T

PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE IN COMPLEX WITH Coenzyme A FROM ESCHERICHIA COLI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-03-08
Detector	MACSCIENCE
Spacegroup name	I 2 3
Unit cell lengths	135.426, 135.426, 135.426
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 * - 1.780
R-factor	0.218
Rwork	0.218
R-free	0.24100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PBD ENTRY 1B6T
RMSD bond length	0.008
RMSD bond angle	1.200
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.820
High resolution limit [Å]	1.780 *	1.780 *
Rmerge	0.036 *	0.257 *
Total number of observations	815367 *
Number of reflections	39181 *
<I/σ(I)>	17.8
Completeness [%]	99.0 *	90.7 *
Redundancy	12.351

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8 *		Izard, T., (1999) EMBO J., 18, 2021. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	18 (mg/ml)
2	1	drop	HEPES	10 (mM)
3	1	drop	dithiothreitol	0.5 (mM)
4	1	reservoir	ammonium sulfate	1.1 (M)
5	1	reservoir		0.2 (M)
6	1	reservoir	sodium acetate	100 (mM)