1ESM

STRUCTURAL BASIS FOR THE FEEDBACK REGULATION OF ESCHERICHIA COLI PANTOTHENATE KINASE BY COENZYME A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	1999-11-07
Detector	BRANDEIS - B4
Spacegroup name	P 1
Unit cell lengths	62.000, 71.240, 87.680
Unit cell angles	102.44, 89.48, 93.23

Refinement procedure

Resolution	50.000 - 2.500
R-factor	0.204 *
Rwork	0.201
R-free	0.25850
RMSD bond length	0.008
RMSD bond angle	1.594
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.039	0.129
Total number of observations	335425 *
Number of reflections	46593
<I/σ(I)>	15.6
Completeness [%]	91.2	52.7
Redundancy	7.2	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8 *	4 *	PEG 4000, isopropanol, ADA, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	20 (mM)
2	1	drop	dithiothreitol	1 (mM)
3	1	drop	EDTA	1 (mM)
4	1	drop	protein	20 (mg/ml)
5	1	drop	AMPPNP	2 (mM)
6	1	reservoir	PEG8000	11 (%)
7	1	reservoir	HEPES	0.1 (M)