2BGE

Structure-based design of Protein Tyrosine Phosphatase-1B Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	2001-12-15
Detector	ADSC CCD
Spacegroup name	P 31 2 1
Unit cell lengths	89.012, 89.012, 104.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.000 - 1.800
Rwork	0.218
R-free	0.24490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.260
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	CNX (2000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.400	1.970
High resolution limit [Å]	1.800	1.800
Rmerge	0.070	0.420
Number of reflections	45256
<I/σ(I)>	11	1.8
Completeness [%]	99.7	99.2
Redundancy	3.6	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.50