5KQL

Co-crystal structure of LMW-PTP in complex with 2-oxo-1-phenyl-2-(phenylamino)ethanesulfonic acid

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	2012-03-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	34.190, 54.573, 97.515
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.629 - 1.450
R-factor	0.1647
Rwork	0.164
R-free	0.17650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5pnt
RMSD bond length	0.006
RMSD bond angle	1.095
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.450
Number of reflections	33262
<I/σ(I)>	24.4
Completeness [%]	99.9
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	25-30% PEGME 5000, 100 mM Bis-Tris, pH 6.0-6.5