7TGV

Structure of Cyclophilin D Peptidyl-Prolyl Isomerase Domain bound to Macrocyclic Inhibitor B2

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 1 21 1
Unit cell lengths	35.838, 67.410, 38.455
Unit cell angles	90.00, 101.37, 90.00

Refinement procedure

Resolution	37.700 - 1.460
R-factor	0.166
Rwork	0.165
R-free	0.17860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bit
RMSD bond length	0.012
RMSD bond angle	1.506
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]	37.700	1.486
High resolution limit [Å]	1.460	1.460
Rmerge	0.116	1.046
Rmeas	0.131	1.167
Rpim	0.060	0.507
Number of reflections	31004	1557
<I/σ(I)>	9.9	3.8
Completeness [%]	99.7	99.8
Redundancy	4.5	4.8
CC(1/2)	0.994	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	28% 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