7FRE

PanDDA analysis group deposition -- Crystal structure of PTP1B after initial refinement with no ligand modeled

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	278
Detector technology	PIXEL
Collection date	2017-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 31 2 1
Unit cell lengths	89.660, 89.660, 106.390
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.870 - 1.850
R-factor	0.1597
Rwork	0.159
R-free	0.19020
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.710		1.900
High resolution limit [Å]	1.850	8.270	1.850
Rmerge	0.084	0.037	1.239
Rmeas	0.089	0.039	1.326
Total number of observations	413061
Number of reflections	42721	540	3133
<I/σ(I)>	14.28	53.12	1.09
Completeness [%]	100.0	98.9	100
CC(1/2)	0.999	0.999	0.594

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M HEPES, 0.3 M magnesium acetate, 13.5% PEG 8000, 2% ethanol, and 1 mM BME