7GU1

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster7

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	90.136, 90.136, 106.678
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.000 - 1.590
R-factor	0.1994
Rwork	0.199
R-free	0.21740
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]	62.996	62.996	1.690
High resolution limit [Å]	1.590	4.770	1.590
Rmerge	0.066	0.038	1.159
Rmeas	0.073	0.042	1.291
Total number of observations	670799
Number of reflections	129159	4836	20865
<I/σ(I)>	12.17	39.58	1.17
Completeness [%]	99.8	99.9	99.2
CC(1/2)	0.999	0.998	0.519

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