7MND

PTP1B L204A 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	2018-06-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.97946
Spacegroup name	P 31 2 1
Unit cell lengths	88.312, 88.312, 105.015
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.640 - 2.290
R-factor	0.1682
Rwork	0.166
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k9v
RMSD bond length	0.008
RMSD bond angle	1.049
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.640	2.372
High resolution limit [Å]	2.290	2.290
Rmerge	0.022	0.341
Number of reflections	21765	2110
<I/σ(I)>	12.81	2.3
Completeness [%]	99.3
Redundancy	6.5
CC(1/2)	0.999	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M MgCl2, 0.1 M Tris pH 7.8, 20% PEG 8000