3SME

Structure of PTP1B inactivated by H2O2/bicarbonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-14
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	88.000, 88.000, 104.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.000 - 1.700
R-factor	0.1978
Rwork	0.197
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2f71
RMSD bond length	0.006
RMSD bond angle	1.051
Data reduction software	d*TREK (9.9.9.1LDz)
Data scaling software	d*TREK
Phasing software	PHENIX (autoMR)
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.210	44.210	1.760
High resolution limit [Å]	1.700	3.660	1.700
Rmerge	0.063	0.041	0.579
Total number of observations		58713	56467
Number of reflections	52290
<I/σ(I)>	12.6	38.6	2.8
Completeness [%]	100.0	100	100
Redundancy	10.94	10.7	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	11-18 % PEG3000, 0.1M HEPES pH 7.0-8.0, 0.2 M magnesium acetate, and 2 mM TCEP, VAPOR DIFFUSION, SITTING DROP, temperature 277K