7FQU

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMSOA000470b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	278
Detector technology	PIXEL
Collection date	2017-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 31 2 1
Unit cell lengths	89.540, 89.540, 106.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.810 - 1.860
R-factor	0.1844
Rwork	0.183
R-free	0.22290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	1.545
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	DIMPLE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.640		1.910
High resolution limit [Å]	1.860	8.320	1.860
Rmerge	0.100	0.046	1.153
Rmeas	0.106	0.049	1.235
Total number of observations	389020
Number of reflections	41880	538	3067
<I/σ(I)>	12.09	43.87	1.05
Completeness [%]	100.0	99.3	99.9
CC(1/2)	0.998	0.997	0.530

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