7GUC

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster20

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	90.562, 90.562, 106.576
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.280 - 1.780
R-factor	0.2007
Rwork	0.200
R-free	0.22370
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]	63.168	63.168	1.890
High resolution limit [Å]	1.780	5.340	1.780
Rmerge	0.060	0.027	0.986
Rmeas	0.067	0.030	1.119
Total number of observations	465489
Number of reflections	92712	3481	14898
<I/σ(I)>	12.99	46.02	1
Completeness [%]	99.6	99.9	98.7
CC(1/2)	0.999	0.999	0.570

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