7FRR

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434906

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	89.527, 89.527, 106.242
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.630 - 1.830
R-factor	0.177
Rwork	0.175
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.512
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]	62.630	62.670	1.860
High resolution limit [Å]	1.830	4.970	1.830
Rmerge	0.151	0.073	2.976
Rmeas	0.162	0.079	3.192
Total number of observations	342800
Number of reflections	43932	2363	2136
<I/σ(I)>	8.6	32.6	0.5
Completeness [%]	100.0	100	100
CC(1/2)	0.987	0.979	0.299

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