7GU0

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster6

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	90.317, 90.317, 106.764
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.100 - 1.660
R-factor	0.1944
Rwork	0.194
R-free	0.21240
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]	78.217	78.217	1.770
High resolution limit [Å]	1.660	4.990	1.660
Rmerge	0.063	0.036	1.083
Rmeas	0.070	0.040	1.204
Total number of observations	594193
Number of reflections	114034	4249	18378
<I/σ(I)>	12.66	40.78	1.12
Completeness [%]	100.0	99.8	99.8
CC(1/2)	0.999	0.998	0.523

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