7GUA

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster18

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	90.170, 90.170, 106.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.080 - 1.630
R-factor	0.203
Rwork	0.202
R-free	0.22670
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]	63.024	63.024	1.730
High resolution limit [Å]	1.630	4.890	1.630
Rmerge	0.046	0.026	1.060
Rmeas	0.051	0.029	1.177
Total number of observations	629997
Number of reflections	120287	4506	19420
<I/σ(I)>	16.04	55.21	1.37
Completeness [%]	100.0	99.9	99.8
CC(1/2)	0.999	0.999	0.527

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