7FRL

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z2856434917

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	89.589, 89.589, 106.334
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.830 - 1.790
R-factor	0.163
Rwork	0.162
R-free	0.19180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.593
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]	53.170	53.190	1.820
High resolution limit [Å]	1.790	4.860	1.790
Rmerge	0.128	0.058	2.831
Rmeas	0.135	0.062	2.996
Total number of observations	456378
Number of reflections	47018	2528	2301
<I/σ(I)>	8.3	36.8	0.4
Completeness [%]	100.0	100	100
CC(1/2)	0.967	0.929	0.335

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