7FQT

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000293a

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	89.920, 89.920, 107.040
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.000 - 2.540
R-factor	0.1798
Rwork	0.177
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.474
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]	62.970		2.610
High resolution limit [Å]	2.540	11.360	2.540
Rmerge	0.191	0.059	1.308
Rmeas	0.213	0.067	1.452
Total number of observations	83140
Number of reflections	16872	213	1244
<I/σ(I)>	6.27	19.04	1
Completeness [%]	99.4	93.4	99.7
CC(1/2)	0.990	0.993	0.526

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