1PH0

Non-carboxylic Acid-Containing Inhibitor of PTP1B Targeting the Second Phosphotyrosine Site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	CCD
Collection date	2001-02-02
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	88.940, 88.940, 105.363
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.800 - 2.200
R-factor	0.213
Rwork	0.192
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1PTY and internal refinement of other PTP1B:ligand complexes
RMSD bond length	0.007
RMSD bond angle	22.300 *
Data scaling software	HKL-2000
Phasing software	CNX (2000)
Refinement software	CNX (2000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.080	0.375
Number of reflections	22263
<I/σ(I)>	20.9	2.1
Completeness [%]	96.3	75.4
Redundancy	4.41	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.1	277	Precipiation buffer: 100 mM Hepes, 0.2 M Magnesium Acetate, 14% v/v PEG8000, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	protein	3-4 (mg/ml)
2	1	1	dithiothreitol	2-4 (mM)