9YG3

Targeting PTPN22 at non-orthosteric binding sites - a fragment approach

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-09
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.1806
Spacegroup name	P 1 21 1
Unit cell lengths	60.560, 46.420, 122.220
Unit cell angles	90.00, 101.60, 90.00

Refinement procedure

Resolution	47.140 - 1.960
R-factor	0.1981
Rwork	0.196
R-free	0.24140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.858
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.140	10.000	1.640
High resolution limit [Å]	1.560	6.970	1.600
Rmerge	0.065	0.019	0.999
Rmeas	0.075	0.023	0.999
Number of reflections	88350	1124	2891
<I/σ(I)>	10.95
Completeness [%]	85.0
Redundancy	4.1
CC(1/2)	0.999	0.999	0.227

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292.15	0.2M MgCl2, 25.00%w/v PEG 3350, 0.10M HEPES, pH 7.5