7FQQ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000611a

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	89.490, 89.490, 106.370
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.790 - 1.880
R-factor	0.1713
Rwork	0.170
R-free	0.20430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.641
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		1.930
High resolution limit [Å]	1.880	8.410	1.880
Rmerge	0.097	0.037	1.248
Rmeas	0.104	0.040	1.350
Total number of observations	322640
Number of reflections	40544	521	2937
<I/σ(I)>	11.28	37.99	1.17
Completeness [%]	99.9	99	100
CC(1/2)	0.999	0.999	0.535

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