2BGD

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Collection date	2002-08-19
Spacegroup name	P 31 2 1
Unit cell lengths	88.908, 88.908, 104.548
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.110 - 2.400
R-factor	0.166
Rwork	0.164
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.413
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.420	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.060	0.170
Number of reflections	10524
<I/σ(I)>	11.2	4.49
Completeness [%]	98.6	96.3
Redundancy	2.89	2.79

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		pH 6.50