7FQY

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000278a

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	89.610, 89.610, 106.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.480 - 2.130
R-factor	0.1648
Rwork	0.163
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.555
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]	62.700		2.190
High resolution limit [Å]	2.130	9.530	2.130
Rmerge	0.131	0.050	1.011
Rmeas	0.145	0.056	1.112
Total number of observations	153827
Number of reflections	28113	363	2060
<I/σ(I)>	7	21.81	1.22
Completeness [%]	99.9	97.6	99.9
CC(1/2)	0.995	0.996	0.525

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