8DHJ

Crystal structure of Clostridioides difficile Protein Tyrosine Phosphatase at pH 7.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-18
Detector	RAYONIX MX300-HS
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	71.459, 42.677, 86.739
Unit cell angles	90.00, 106.42, 90.00

Refinement procedure

Resolution	36.229 - 1.483
R-factor	0.1585
Rwork	0.156
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ywf
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.500
High resolution limit [Å]	1.480	1.480
Rmerge	0.048	0.531
Rpim	0.035	0.410
Number of reflections	82376	4129
<I/σ(I)>	19.5	2.2
Completeness [%]	98.8
Redundancy	2.6
CC(1/2)	0.996	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.1M HEPES pH 7.5, 0.2 magnesium chloride, 25% (w/v) polyethylene glycol 3350