7GTX

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster2

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	89.699, 89.699, 106.444
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.850 - 1.510
R-factor	0.201
Rwork	0.200
R-free	0.22170
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]	62.749	62.749	1.600
High resolution limit [Å]	1.510	4.530	1.510
Rmerge	0.062	0.048	1.189
Rmeas	0.069	0.054	1.346
Total number of observations	765688
Number of reflections	149419	5593	24057
<I/σ(I)>	11.58	32.88	1.16
Completeness [%]	99.9	99.8	99.5
CC(1/2)	0.998	0.996	0.512

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