7FRI

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z321318226

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	89.593, 89.593, 106.363
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.680 - 1.860
R-factor	0.1621
Rwork	0.161
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.569
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	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge	0.123	0.058	1.742
Rmeas	0.132	0.063	1.873
Total number of observations	337879
Number of reflections	41976	2265	2031
<I/σ(I)>	9.8	39.7	0.6
Completeness [%]	100.0	99.74	99.66
CC(1/2)	0.991	0.969	0.301

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