7FRP

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with XST00000245b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	277
Detector technology	PIXEL
Collection date	2019-07-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96874
Spacegroup name	P 31 2 1
Unit cell lengths	89.523, 89.523, 106.253
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.800 - 1.770
R-factor	0.1708
Rwork	0.170
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.584
Data reduction software	DIALS
Data scaling software	xia2.multiplex
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.760	44.780	1.800
High resolution limit [Å]	1.770	4.800	1.770
Rmerge	0.109	0.052	2.246
Rmeas	0.115	0.055	2.366
Total number of observations	472200
Number of reflections	48515	2613	2403
<I/σ(I)>	10.1	42.6	0.5
Completeness [%]	100.0	99.96	100
CC(1/2)	0.997	0.996	0.315

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