7GU2

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster8

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	90.760, 90.760, 106.879
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.320 - 1.800
R-factor	0.2135
Rwork	0.212
R-free	0.24280
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	63.321	63.321	1.900
High resolution limit [Å]	1.800	5.370	1.800
Rmerge	0.060	0.026	1.071
Rmeas	0.067	0.029	1.212
Total number of observations	454221
Number of reflections	89776	3435	14770
<I/σ(I)>	13.75	50.03	1.07
Completeness [%]	97.5	99.9	99.2
CC(1/2)	0.999	0.999	0.542

Crystallization Conditions

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