8DHI

Crystal Structure of Clostridioides difficile Protein Tyrosine Phosphatase at pH 8.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	293
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	71.250, 42.736, 86.859
Unit cell angles	90.00, 106.53, 90.00

Refinement procedure

Resolution	38.021 - 1.588
R-factor	0.1753
Rwork	0.174
R-free	0.20420
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	1.620
High resolution limit [Å]	1.588	1.590
Rmerge	0.066	0.557
Rpim	0.040	0.354
Number of reflections	67967	3352
<I/σ(I)>	25.4	2
Completeness [%]	99.9
Redundancy	3.7
CC(1/2)	0.993	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1M Tris, pH 8,.5, 0.2 M magnesium chloride, 25% (w/v) polyethylene glycol