4J51

Cyrstal structure of protein tyrosine phosphatase Lyp catalytic domain complex with small molecular inhibitor L75N04

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-02
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	46.193, 93.644, 153.498
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
Rwork	0.189
R-free	0.23810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	code 2P6X
RMSD bond length	0.010
RMSD bond angle	1.420
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.300
Rmerge	0.065
Number of reflections	28140
Completeness [%]	93.3
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	0.2 M sodium formate (pH 7.2) and 20% PEG3350, VAPOR DIFFUSION, HANGING DROP, temperature 298K