7FRO

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with Z744754722

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	2019-07-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96874
Spacegroup name	P 31 2 1
Unit cell lengths	89.583, 89.583, 106.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.580 - 1.930
R-factor	0.159
Rwork	0.158
R-free	0.18760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.599
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]	77.580	77.640	1.960
High resolution limit [Å]	1.930	5.240	1.930
Rmerge	0.305	0.098	6.728
Rmeas	0.328	0.107	7.245
Total number of observations	293351
Number of reflections	37671	2034	1873
<I/σ(I)>	9.7	35.8	0.8
Completeness [%]	100.0	100	100
CC(1/2)	0.936	0.888	0.182

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