7FQN

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOOA000497a

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	89.620, 89.620, 106.430
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.850 - 2.040
R-factor	0.1684
Rwork	0.167
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.604
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]	62.710		2.090
High resolution limit [Å]	2.040	9.120	2.040
Rmerge	0.147	0.055	1.443
Rmeas	0.158	0.059	1.548
Total number of observations	237646
Number of reflections	31943	406	2328
<I/σ(I)>	8.49	27.3	1.29
Completeness [%]	99.9	97.6	100
CC(1/2)	0.996	0.997	0.551

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