8R7T

Crystal Structure of Cyclophilin TgCyp23 from Toxoplasma gondii in complex with Alisporivir (nonimmunosuppressive analogue of Cyclosporin)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979260
Spacegroup name	P 1 21 1
Unit cell lengths	38.312, 118.520, 46.535
Unit cell angles	90.00, 103.53, 90.00

Refinement procedure

Resolution	42.270 - 1.200
R-factor	0.1649
Rwork	0.164
R-free	0.17870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.562
Data reduction software	XDS (0.86)
Data scaling software	Aimless (0.7.13)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.270	1.240
High resolution limit [Å]	1.200	1.200
Rmerge	0.054	1.000
Rpim	0.023	0.432
Number of reflections	125282	12479
<I/σ(I)>	15.03	1.55
Completeness [%]	99.9	99.88
Redundancy	6.2	6.2
CC(1/2)	0.999	0.701

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.1M citric acid pH 3.5, and 25% polyethylene glycol 3350