1MNQ

Thioesterase Domain of Picromycin Polyketide Synthase (PICS TE), pH 8.4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	190
Detector technology	CCD
Collection date	2001-11-23
Detector	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	59.016, 106.224, 114.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.200
R-factor	0.22115
Rwork	0.220
R-free	0.24800 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.740 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.103	0.648
Total number of observations	418911 *
Number of reflections	35346
<I/σ(I)>	14.6	2.2
Completeness [%]	97.4 *	99.6 *
Redundancy	13.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	298	30% PEG 4000, 100 mM Tris, 2 mM DTT, 100 mM lithium sulfate, pH 8.4, VAPOR DIFFUSION, SITTING DROP at 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG4000	30 (%)
2	1	reservoir	Tris	100 (mM)	pH8.4
3	1	reservoir	dithiothreitol	2 (mM)
4	1	reservoir		100 (mM)
5	1	drop	protein	10 (mg/ml)
6	1	drop	HEPES	10 (mM)	pH7.5
7	1	drop	dithiothreitol	2 (mM)