8DU7

Room-temperature serial synchrotron crystallography (SSX) structure of apo PTP1B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	298
Detector technology	PIXEL
Collection date	2022-05-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 31 2 1
Unit cell lengths	89.350, 89.350, 105.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.680 - 2.400
R-factor	0.1973
Rwork	0.195
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t49
RMSD bond length	0.013
RMSD bond angle	1.326
Data reduction software	XDS (VERSION Jan 10, 2022 BUILT=20220220)
Data scaling software	XSCALE (VERSION Jan 10, 2022 BUILT=20220220)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.680	2.450
High resolution limit [Å]	2.400	2.400
Rmerge	0.661	4.230
Rmeas	0.693	4.750
Rpim	0.201	1.307
Number of reflections	19515	1416
<I/σ(I)>	4.62	1.08
Completeness [%]	99.7	99.7
Redundancy	11.45	11.06
CC(1/2)	0.881	0.135

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277.15	0.1 M MgCl2, 0.1 M HEPES pH 7.0, 12-14.5% PEG 4000