1L8G

Crystal structure of PTP1B complexed with 7-(1,1-Dioxo-1H-benzo[d]isothiazol-3-yloxymethyl)-2-(oxalyl-amino)-4,7-dihydro-5H-thieno[2,3-c]pyran-3-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	88.258, 88.258, 103.617
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	6.000 * - 2.500
R-factor	0.189
Rwork	0.189
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018 *
RMSD bond angle	3.700 *
Data reduction software	DENZO
Data scaling software	CCP4 ((TRUNCATE))
Phasing software	AMoRE
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.091 *	0.302 *
Number of reflections	16416
Completeness [%]	98.9	97.5
Redundancy	4.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	peg 8000, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	Tris	10 (mM)	pH7.5
3	1	drop		25 (mM)
4	1	drop	EDTA	0.2 (mM)
5	1	drop	dithiothreitol	3 (mM)
6	1	reservoir	HEPES	0.1 (M)	pH7.5
7	1	reservoir	sodium acetate	0.2-0.4 (M)	or magnesium acetate
8	1	reservoir	PEG8000	12-16 (%)