1MO2

Thioesterase Domain from 6-Deoxyerythronolide Synthase (DEBS TE), pH 8.5

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]	190
Detector technology	CCD
Collection date	1999-12-07
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	80.500, 102.500, 156.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 3.000
R-factor	0.24447
Rwork	0.242
R-free	0.28700 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kez
RMSD bond length	0.006 *
RMSD bond angle	1.670 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.050
High resolution limit [Å]	3.000	3.000
Rmerge	0.103	0.510
Total number of observations	350978 *
Number of reflections	26440
<I/σ(I)>	9.7	1.7
Completeness [%]	99.5	100
Redundancy	13.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	4 *	PEG 400, bicine, magnesium chloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP at 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Bicine	100 (mM)	pH8.5
2	1	reservoir	dithiothreitol	2 (mM)
3	1	reservoir		100 (mM)
4	1	drop	protein	10 (mg/ml)
5	1	drop	HEPES	20 (mM)	pH7.5
6	1	drop	dithiothreitol	2 (mM)