7GTY

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster3

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	89.906, 89.906, 106.778
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.030 - 1.540
R-factor	0.1979
Rwork	0.197
R-free	0.22130
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]	62.911	62.911	1.640
High resolution limit [Å]	1.540	4.620	1.540
Rmerge	0.052	0.032	1.106
Rmeas	0.058	0.035	1.245
Total number of observations	731302
Number of reflections	141912	5305	22940
<I/σ(I)>	13.76	47.07	1.13
Completeness [%]	99.9	99.9	99.8
CC(1/2)	0.999	0.999	0.512

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