1Q1M

A Highly Efficient Approach to a Selective and Cell Active PTP1B inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	CCD
Collection date	2002-01-23
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 31 2 1
Unit cell lengths	88.294, 88.294, 104.378
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.800 - 2.600
R-factor	0.208
Rwork	0.187
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TYR and other refined complexes. RESIDUE CYS215 LISTED IN REMARK 500 CORRESPONDS TO THE ACTIVE SITE CYS WHICH IS KNOWN TO BE IN A STRAINED CONFORMATION IN THIS CLASS OF ENZYMES.
RMSD bond length	0.007
RMSD bond angle	21.800 *
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	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.082	0.498
Number of reflections	14064
<I/σ(I)>	11.9	1.7
Completeness [%]	94.0	75.1
Redundancy	7.6	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	7.1	277	Precipitation buffer: 100 mM HEPES, 0.2 M Magnesium Acetate, 14% PEG8000, pH 7.10, VAPOR DIFFUSION, HANGING DROP, temperature 277K