8VAB

Crystal structure of FeII/FeII 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	2023-04-18
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.54184
Spacegroup name	P 62 2 2
Unit cell lengths	92.882, 92.882, 122.743
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.110 - 2.650
R-factor	0.2107
Rwork	0.204
R-free	0.27490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.881
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]	18.110	2.744
High resolution limit [Å]	2.650	2.650
Rmerge	0.207	1.008
Rmeas	0.213	1.038
Rpim	0.049	0.244
Number of reflections	9563
<I/σ(I)>	8.77	2.2
Completeness [%]	98.0	95.61
Redundancy	18.2
CC(1/2)	0.996	0.912

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