7FRH

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434762

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	2019-07-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96874
Spacegroup name	P 31 2 1
Unit cell lengths	89.618, 89.618, 106.406
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.700 - 1.840
R-factor	0.1636
Rwork	0.162
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.575
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]	62.700	62.740	1.870
High resolution limit [Å]	1.840	4.990	1.840
Rmerge	0.498	0.333	4.008
Rmeas	0.521	0.351	4.210
Total number of observations	484521
Number of reflections	43422	2338	2149
<I/σ(I)>	5.8	18.6	0.5
Completeness [%]	100.0	100	99.95
CC(1/2)	0.936	0.816	0.264

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