7GU6

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster14

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	89.675, 89.675, 106.375
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	62.720 - 1.560
R-factor	0.1986
Rwork	0.198
R-free	0.21810
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]	62.724	62.724	1.650
High resolution limit [Å]	1.560	4.670	1.560
Rmerge	0.053	0.036	0.858
Rmeas	0.059	0.040	0.974
Total number of observations	689546
Number of reflections	135925	5099	21573
<I/σ(I)>	13.86	41.72	1.29
Completeness [%]	99.6	99.9	97.5
CC(1/2)	0.999	0.998	0.526

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