5QEN

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMSOA000955b

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	90.050, 90.050, 106.788
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.025 - 1.775
R-factor	0.1813
Rwork	0.180
R-free	0.20900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	2.020
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]	62.979	62.979	1.880
High resolution limit [Å]	1.780	5.310	1.780
Rmerge	0.060	0.026	0.950
Rmeas	0.067	0.029	1.078
Total number of observations	475284
Number of reflections	93532	3505	15103
<I/σ(I)>	14.33	49.89	1.29
Completeness [%]	99.9	99.7	99.6
CC(1/2)	0.999	0.999	0.516

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