7GU3

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster9

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	90.382, 90.382, 106.805
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.190 - 1.740
R-factor	0.1989
Rwork	0.198
R-free	0.22930
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]	63.134	63.134	1.850
High resolution limit [Å]	1.740	5.210	1.740
Rmerge	0.064	0.030	1.025
Rmeas	0.072	0.034	1.141
Total number of observations	509729
Number of reflections	99548	3745	15869
<I/σ(I)>	12.18	41.3	1.04
Completeness [%]	99.7	99.8	98.1
CC(1/2)	0.999	0.999	0.529

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