8R7S

Crystal Structure of Cyclophilin TgCyp23 from Toxoplasma gondii in complex with NIM811 (N-methyl-4-isoleucine 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	2023-06-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979264
Spacegroup name	P 1 21 1
Unit cell lengths	38.095, 118.187, 45.885
Unit cell angles	90.00, 103.27, 90.00

Refinement procedure

Resolution	44.660 - 1.170
R-factor	0.1492
Rwork	0.148
R-free	0.16820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.671
Data reduction software	autoPROC (1.0.5)
Data scaling software	autoPROC (1.0.5)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.660	1.212
High resolution limit [Å]	1.170	1.170
Rmerge	0.064	0.761
Rpim	0.027	0.331
Number of reflections	132383	12900
<I/σ(I)>	14.33	2.46
Completeness [%]	99.3	97.78
Redundancy	6.6	6.1
CC(1/2)	0.999	0.807

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