7GTZ

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster5

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	89.583, 89.583, 106.257
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.580 - 1.600
R-factor	0.2149
Rwork	0.214
R-free	0.24060
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]	77.581	77.581	1.700
High resolution limit [Å]	1.600	4.800	1.600
Rmerge	0.073	0.063	1.202
Rmeas	0.081	0.070	1.333
Total number of observations	656217
Number of reflections	124978	4681	20015
<I/σ(I)>	10.56	26.29	1.27
Completeness [%]	99.5	99.9	98.3
CC(1/2)	0.996	0.994	0.514

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