7MN7

PTP1B F225Y in complex with TCS401

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	P 31 2 1
Unit cell lengths	88.515, 88.515, 104.231
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.330 - 1.950
R-factor	0.1574
Rwork	0.155
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k9v
RMSD bond length	0.016
RMSD bond angle	1.336
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.19.1_4122)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.330	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.115	1.304
Number of reflections	34837	2386
<I/σ(I)>	15.5	1.9
Completeness [%]	99.7	98.8
Redundancy	11.3	10.9
CC(1/2)	1.000	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Tris pH 7.4. 0.2 M Magnesium Chloride, 19.5% peg8000