7TH6

Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B21

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	2019-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.92016
Spacegroup name	P 43
Unit cell lengths	38.632, 38.632, 103.509
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.960 - 0.970
R-factor	0.1369
Rwork	0.137
R-free	0.15190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bit
RMSD bond length	0.012
RMSD bond angle	1.280
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]	30.960	1.000
High resolution limit [Å]	0.970	0.970
Rmerge	0.107	1.364
Rmeas	0.112	1.615
Rpim	0.029	0.828
Number of reflections	82203	2612
<I/σ(I)>	13.1	0.9
Completeness [%]	92.2	61.6
Redundancy	12.5	3.6
CC(1/2)	0.997	0.241

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	20% PEG 3350 0.5 M KH2PO4 Protein and inhibitor were mixed in ratio 1:2 1 uL of protein:inhibitor complex was mixed with 1 uL mother liquor