7GUB

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster19

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	91.037, 91.037, 106.951
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	63.460 - 1.940
R-factor	0.2706
Rwork	0.270
R-free	0.30350
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]	63.461	63.461	2.050
High resolution limit [Å]	1.940	5.790	1.940
Rmerge	0.173	0.037	0.742
Rmeas	0.196	0.041	0.843
Total number of observations	356926
Number of reflections	70207	2779	10935
<I/σ(I)>	7.35	33.35	1.93
Completeness [%]	95.0	99.9	91.3
CC(1/2)	0.990	0.997	0.948

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