5QG4

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOOA000666a

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	89.692, 89.692, 106.399
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.846 - 1.788
R-factor	0.1919
Rwork	0.191
R-free	0.22360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.886
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]	77.676	77.676	1.900
High resolution limit [Å]	1.790	5.350	1.790
Rmerge	0.082	0.040	1.038
Rmeas	0.091	0.044	1.161
Total number of observations	470092
Number of reflections	90558	3370	14693
<I/σ(I)>	10.83	33.97	1.07
Completeness [%]	100.0	99.9	99.9
CC(1/2)	0.997	0.996	0.514

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