7UW6

The co-crystal structure of low molecular weight protein tyrosine phosphatase (LMW-PTP) with a small molecule inhibitor SPAA-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-03-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	34.873, 54.566, 95.242
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.820 - 1.500
R-factor	0.1633
Rwork	0.161
R-free	0.19450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5pnt
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.18rc1_3777)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.530
High resolution limit [Å]	1.500	4.070	1.500
Rmerge	0.045	0.022	0.000
Total number of observations	123876
Number of reflections	29659	1568	1467
<I/σ(I)>	6.4
Completeness [%]	99.0	94.4	99.4
Redundancy	4.2	4.1	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	The crystallization buffer grid is 25-30% PEGME 5000 in 100 mM Bis-Tris, pH 6.0-6.5. The final concentration of the ligand in the crystallization solution is 1 mM.