7RIN

Apo PTP1B 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	89.538, 89.538, 106.144
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	77.540 - 1.850
R-factor	0.1329
Rwork	0.132
R-free	0.15380
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.018
Data reduction software	DIALS (3.2.0)
Data scaling software	Aimless (0.7.4)
Phasing software	AutoSol (1.18.2_3874)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	77.540	1.916
High resolution limit [Å]	1.850	1.850
Rmerge	0.142	1.466
Rmeas	0.145	1.522
Rpim	0.024	0.398
Number of reflections	81017	7932
<I/σ(I)>	15.29	1.77
Completeness [%]	99.7	97.3
Redundancy	29.8	14.1
CC(1/2)	0.999	0.610

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).