7FRM

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z509756472

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	89.606, 89.606, 106.335
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.680 - 1.910
R-factor	0.161
Rwork	0.160
R-free	0.19150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.597
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]	62.680	62.720	1.940
High resolution limit [Å]	1.910	5.180	1.910
Rmerge	0.500	0.373	1.818
Rmeas	0.526	0.393	1.923
Total number of observations	366193
Number of reflections	38715	2089	1907
<I/σ(I)>	8.7	27.7	0.9
Completeness [%]	99.8	99.38	99.95
CC(1/2)	0.937	0.880	0.229

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