9EEY

STEP (PTPN5) with active-site disulfide bond and allosteric-site loop shift

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	P 21 21 21
Unit cell lengths	39.673, 63.621, 135.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.610 - 1.750
R-factor	0.2008
Rwork	0.199
R-free	0.23770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	0.999
Data reduction software	xia2 (3.7.1)
Data scaling software	DIALS (3.7.1-gfb34cbf01-release)
Phasing software	PHASER (2.8.2 (svn 8393))
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.620	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.157	4.668
Rmeas	0.164	4.890
Rpim	0.045	1.443
Number of reflections	35607	1726
<I/σ(I)>	7.2	0.3
Completeness [%]	99.8	98.7
Redundancy	12.9	11.2
CC(1/2)	0.997	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298.15	30% PEG 3350, 0.2 M lithium sulfate, 0.1 M bis-tris pH 5.5