8XT8

Clostridioides difficile MarR (WP_003434724) with Hg-bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 7A (6B, 6C1)
Synchrotron site	PAL/PLS
Beamline	7A (6B, 6C1)
Temperature [K]	100
Detector technology	CCD
Collection date	2022-11-24
Detector	ADSC QUANTUM 210
Wavelength(s)	1.00765
Spacegroup name	P 1 21 1
Unit cell lengths	97.602, 69.807, 94.659
Unit cell angles	90.00, 116.41, 90.00

Refinement procedure

Resolution	87.410 - 2.500
R-factor	0.20001
Rwork	0.198
R-free	0.23843
Structure solution method	SAD
RMSD bond length	0.018
RMSD bond angle	2.010
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.410	2.540
High resolution limit [Å]	2.500	2.500
Number of reflections	37635	3763
<I/σ(I)>	20.6
Completeness [%]	98.5
Redundancy	1.9
CC(1/2)	0.994	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	3.0 M NaCl, 0.1 M sodium acetate pH 4.5, and 10 mM DTT