7GU5

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster12

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	89.911, 89.911, 106.523
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.960 - 1.520
R-factor	0.2013
Rwork	0.200
R-free	0.22730
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]	62.862	62.862	1.620
High resolution limit [Å]	1.520	4.560	1.520
Rmerge	0.046	0.030	1.131
Rmeas	0.051	0.033	1.280
Total number of observations	751513
Number of reflections	147107	5489	23706
<I/σ(I)>	15.09	50.21	1.24
Completeness [%]	99.8	99.7	99.6
CC(1/2)	0.999	0.999	0.546

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