7MNB

PTP1B F225Y-R199N-L195R 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	88.820, 88.820, 106.007
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.460 - 2.200
R-factor	0.1654
Rwork	0.164
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k9v
RMSD bond length	0.003
RMSD bond angle	0.601
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.460	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.138	1.032
Number of reflections	24602	2106
<I/σ(I)>	13	2.4
Completeness [%]	98.5
Redundancy	11.2
CC(1/2)	0.910	0.816

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, 16.5% peg8000