7FRJ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434770

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	89.603, 89.603, 106.302
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.840 - 1.800
R-factor	0.1649
Rwork	0.164
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	1.552
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]	44.800	44.820	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.120	0.058	2.436
Rmeas	0.127	0.062	2.594
Total number of observations	430645
Number of reflections	46272	2496	2311
<I/σ(I)>	9.3	39.8	0.4
Completeness [%]	100.0	100	100
CC(1/2)	0.994	0.989	0.305

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