5QE0

PanDDA analysis group deposition -- Crystal structure of PTP1B in complex with compound_FMOPL000648a

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	89.505, 89.505, 106.167
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.752 - 1.980
R-factor	0.1996
Rwork	0.198
R-free	0.23450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.026
RMSD bond angle	2.322
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]	77.514	77.514	2.100
High resolution limit [Å]	1.980	5.930	1.980
Rmerge	0.120	0.033	1.147
Rmeas	0.134	0.036	1.276
Total number of observations	346191
Number of reflections	66154	2467	10645
<I/σ(I)>	10.48	39.34	1.28
Completeness [%]	99.9	99.9	99.8
CC(1/2)	0.997	0.998	0.689

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