9EEZ

STEP (PTPN5) with active-site disulfide bond and covalent ligand bound to distal C505 and C518

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE 7B2
Synchrotron site	CHESS
Beamline	7B2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-03
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.12710
Spacegroup name	P 21 21 21
Unit cell lengths	40.144, 64.194, 137.182
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.870 - 1.600
R-factor	0.2033
Rwork	0.202
R-free	0.23530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.188
Data reduction software	xia2 (3.7.1)
Data scaling software	DIALS (3.7.1-gfb34cbf01-release)
Phasing software	PHASER (2.8.2 (syn 8393))
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.200	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.084	2.800
Rmeas	0.088	2.922
Rpim	0.025	0.820
Number of reflections	47763	2270
<I/σ(I)>	13.2	0.8
Completeness [%]	99.9
Redundancy	12.4
CC(1/2)	0.999	0.406

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