7MM1

PTP1B in complex with TCS401 by Native S-SAD at Room Temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	295
Detector technology	PIXEL
Collection date	2019-07-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1.892
Spacegroup name	P 31 2 1
Unit cell lengths	89.341, 89.341, 105.740
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.370 - 1.850
R-factor	0.1295
Rwork	0.129
R-free	0.13850
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.074
Data reduction software	DIALS (3.2.0)
Data scaling software	Aimless (0.7.4)
Phasing software	AutoSol
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.370	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.138	1.748
Rmeas	0.141
Rpim	0.026	0.493
Number of reflections	79832	7532
<I/σ(I)>	16.6	2.21
Completeness [%]	99.0	93.15
Redundancy	26.3	12.9
CC(1/2)	0.999	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	100mM HEPES (pH 6.8 - 7.6), 250mM magnesium acetate, 11-15% PEG8000 (w/v), 10% glycerol (v/v), 6% ethanol (v/v), 0.1% BME (v/v). TCS401 was co-crystallized using a >5-fold molar excess.