1NWL

Crystal structure of the PTP1B complexed with SP7343-SP7964, a pTyr mimetic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	178
Detector technology	IMAGE PLATE
Collection date	2002-12-23
Detector	MARRESEARCH
Wavelength(s)	1.080
Spacegroup name	P 31 2 1
Unit cell lengths	88.721, 88.721, 104.998
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.21034
Rwork	0.208
R-free	0.24500 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.920
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.400	2.400 *
Rmerge	0.054 *	0.175 *
Number of reflections	18095
Completeness [%]	98.1 *	98.1 *
Redundancy	2.4 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4 *	4 *	PEG 4000, magnesium acetate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	15 (%)
2	1	reservoir	HEPES	10 (mM)	pH7.4
3	1	reservoir		100 (mM)
4	1	reservoir	water	50000 (nm)