6B95

Multiconformer model of K197C PTP1B tethered to compound 2 at 100 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.11583
Spacegroup name	P 31 2 1
Unit cell lengths	87.960, 87.960, 104.630
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.980 - 1.950
R-factor	0.1875
Rwork	0.186
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.158
Data reduction software	XDS (Jun 1, 2017)
Data scaling software	XSCALE (Jun 1, 2017)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.980	43.980	2.000
High resolution limit [Å]	1.950	8.720	1.950
Rmerge	0.087	0.021	1.837
Rmeas	0.098	0.024	2.053
Total number of observations	170040
Number of reflections	34580	445	2515
<I/σ(I)>	11.61	52.3	0.81
Completeness [%]	99.8	99.3	100
Redundancy	4.917	4.728	4.993
CC(1/2)	0.999	0.999	0.281

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	277	well solution: 0.2 M magnesium acetate tetrahydrate, 20% PEG 3350