7GU9

PanDDA analysis group deposition of ground-state model of PTP1B, using pre-clustering, cluster17

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	90.058, 90.058, 106.782
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.030 - 1.530
R-factor	0.2013
Rwork	0.201
R-free	0.21640
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]	62.982	62.982	1.620
High resolution limit [Å]	1.530	4.570	1.530
Rmerge	0.048	0.030	1.045
Rmeas	0.054	0.034	1.181
Total number of observations	749349
Number of reflections	147007	5493	23673
<I/σ(I)>	14.29	48.49	1.13
Completeness [%]	100.0	99.9	99.8
CC(1/2)	0.999	0.999	0.516

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