5QET

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOMB000017a

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92819
Spacegroup name	P 31 2 1
Unit cell lengths	89.836, 89.836, 106.607
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.800 - 1.724
R-factor	0.1841
Rwork	0.183
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.831
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.800	77.800	1.830
High resolution limit [Å]	1.720	5.160	1.720
Rmerge	0.061	0.034	0.911
Rmeas	0.068	0.038	1.043
Total number of observations	512085
Number of reflections	101307	3772	16295
<I/σ(I)>	12.95	41.15	1.33
Completeness [%]	99.9	100	99.5
CC(1/2)	0.999	0.998	0.523

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	well solution: 0.3 M magnesium acetate, 0.1 M HEPES pH 7.5, 0.1% beta-mercaptoethanol, 13-14% PEG 8000, 2% ethanol