7FQZ

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with FMOMB000203a

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	89.550, 89.550, 106.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.820 - 2.090
R-factor	0.1681
Rwork	0.167
R-free	0.20850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.534
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]	62.680		2.140
High resolution limit [Å]	2.090	9.350	2.090
Rmerge	0.129	0.048	1.446
Rmeas	0.137	0.051	1.535
Total number of observations	261971
Number of reflections	29731	385	2141
<I/σ(I)>	9.24	31.56	1.08
Completeness [%]	100.0	99	100
CC(1/2)	0.998	0.999	0.534

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