1KEZ

Crystal Structure of the Macrocycle-forming Thioesterase Domain of Erythromycin Polyketide Synthase (DEBS TE)

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]	103
Detector technology	AREA DETECTOR
Collection date	1999-12-21
Detector	MARRESEARCH
Wavelength(s)	1.0
Spacegroup name	P 31 2 1
Unit cell lengths	130.500, 130.500, 208.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.800
R-factor	0.241 *
Rwork	0.254
R-free	0.25100 *
Structure solution method	MIR
RMSD bond length	0.034
RMSD bond angle	3.000
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.031 *	0.617 *
Total number of observations	190617 *
Number of reflections	50859
<I/σ(I)>	22.4	1.6
Completeness [%]	99.1	93.1 *
Redundancy	4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	30% PEG400, 0.1 M MgCl2, HEPES 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	30% PEG400, 0.1 M MgCl2, HEPES 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	30% PEG400, 0.1 M MgCl2, HEPES 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	7.5	4 *	30% PEG400, 0.1 M MgCl2, HEPES 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG400	30 (%)
2	1	reservoir	HEPES	100 (mM)	pH7.5
3	1	reservoir	dithiothreitol	2 (mM)
4	1	reservoir		100 (mM)
5	1	drop	protein	10 (mg/ml)
6	1	drop	HEPES	20 (mM)	pH7.5
7	1	drop	dithiothreitol	2 (mM)