7TH7

Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B23

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-08-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97931
Spacegroup name	P 2 21 21
Unit cell lengths	38.542, 67.177, 69.071
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.720 - 1.300
R-factor	0.1355
Rwork	0.135
R-free	0.14730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bit
RMSD bond length	0.009
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.720	1.340
High resolution limit [Å]	1.300	1.300
Rmerge	0.078
Rmeas	0.027
Rpim	0.019
Number of reflections	46222	393
<I/σ(I)>	19
Completeness [%]	93.8	60
Redundancy	11.4
CC(1/2)	0.998	0.911

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2	298	21% PEG 3350 0.5 M KH2PO4 Protein and inhibitor were mixed in ratio 1:3 1 uL of protein:inhibitor complex was mixed with 1 uL mother liquor