7FQX

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOPL000601a

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	89.580, 89.580, 106.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.830 - 2.460
R-factor	0.169
Rwork	0.167
R-free	0.21450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.490
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]	62.720		2.520
High resolution limit [Å]	2.460	11.000	2.460
Rmerge	0.170	0.050	1.114
Rmeas	0.187	0.056	1.222
Total number of observations	107873
Number of reflections	18302	234	1328
<I/σ(I)>	8.58	25.99	1.62
Completeness [%]	99.2	95.9	99
CC(1/2)	0.995	0.997	0.501

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