1OES

Oxidation state of protein tyrosine phosphatase 1B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.1
Synchrotron site	SRS
Beamline	PX14.1
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 31 2 1
Unit cell lengths	87.686, 87.686, 103.721
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	76.700 - 2.200
R-factor	0.185
Rwork	0.182
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c83
RMSD bond length	0.009 *
RMSD bond angle	1.400 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	REFMAC (5.1.29)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.000	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.050	0.260
Total number of observations	83434 *
Number of reflections	23591
<I/σ(I)>	7.8	2.8
Completeness [%]	98.9	97.4
Redundancy	3.5	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5	4 *	Barford, D., (1994) J. Mol. Biol., 239, 726. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PTP1B	10 (mg/ml)
2	1	reservoir	HEPES	0.1 (M)
3	1	reservoir	magnesium acetate	0.2 (M)
4	1	reservoir	PEG8000	12-16 (%(w/v))