8VAG

Crystal structure of MnII/MnII CtCADD from Chlamydia trachomatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-31
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54184
Spacegroup name	P 32 2 1
Unit cell lengths	91.668, 91.668, 117.602
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.140 - 2.610
R-factor	0.2297
Rwork	0.222
R-free	0.29760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.956
Data reduction software	CrysalisPro (42.90a)
Data scaling software	Aimless (1.12.15)
Phasing software	PHENIX (1.20.1_4487)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.140	2.703
High resolution limit [Å]	2.610	2.610
Rmerge	0.138	0.870
Rmeas	0.146	0.923
Rpim	0.048	0.306
Number of reflections	17762	1761
<I/σ(I)>	11.96	2.54
Completeness [%]	99.2	99.89
Redundancy	9.1	9
CC(1/2)	0.997	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	291	0.2M Lithium citrate tribasic tetrahydrate, 20% w/v PEG-3350