7TGU

Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B1

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	2019-04-30
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97933
Spacegroup name	P 21 21 21
Unit cell lengths	40.195, 60.141, 66.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.530 - 1.210
R-factor	0.1518
Rwork	0.151
R-free	0.16040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bit
RMSD bond length	0.008
RMSD bond angle	1.076
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.534	1.232
High resolution limit [Å]	1.210	1.210
Rmerge	0.051	0.428
Rmeas	0.053	0.538
Rpim	0.015	0.317
Number of reflections	43493	799
<I/σ(I)>	23	2.1
Completeness [%]	87.8	33.4
Redundancy	10.8	2.6
CC(1/2)	1.000	0.766

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	23% 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