7KEY

Protein Tyrosine Phosphatase 1B, Apo

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-13
Detector	MAR CCD 165 mm
Wavelength(s)	0.979290
Spacegroup name	P 31 2 1
Unit cell lengths	88.353, 88.353, 104.744
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	76.520 - 1.771
R-factor	0.1993
Rwork	0.199
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cm8
RMSD bond length	0.008
RMSD bond angle	0.920
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	autoPROC (1.0.5)
Phasing software	EPMR
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	76.520	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.057	1.135
Rmeas	0.063
Rpim	0.026	0.521
Number of reflections	46472	2333
<I/σ(I)>	24	2.2
Completeness [%]	100.0	100
Redundancy	11.1	11.1
CC(1/2)	1.000	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	293	12% PEG 3350, 100 mM magnesium acetate, 3% ethanol