8VA9

Crystal structure of FeII/MnII CtCADD from Chlamydia trachomatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000, 1.729, 1.860
Spacegroup name	P 32 2 1
Unit cell lengths	93.124, 93.124, 121.046
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.560 - 2.350
R-factor	0.2502
Rwork	0.245
R-free	0.30740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	Aimless (1.12.15)
Phasing software	PHENIX
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.410	2.434
High resolution limit [Å]	2.350	2.350
Rmerge	0.075	0.798
Rmeas	0.080	0.841
Rpim	0.026	0.265
Number of reflections	25830
<I/σ(I)>	14.53	2.25
Completeness [%]	99.9	99.84
Redundancy	9.5	9.9
CC(1/2)	0.999	0.970

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