7FRK

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z30820160

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	89.586, 89.586, 106.334
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.670 - 1.800
R-factor	0.1595
Rwork	0.158
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.649
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]	62.670	62.710	1.830
High resolution limit [Å]	1.800	4.890	1.800
Rmerge	0.119	0.055	2.584
Rmeas	0.127	0.059	2.795
Total number of observations	380710
Number of reflections	46252	2474	2319
<I/σ(I)>	11.4	44.6	0.6
Completeness [%]	99.9	99.16	99.91
CC(1/2)	0.996	0.981	0.321

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