6GJI

Cyclophilin A complexed with the tri-vector ligand 8.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.979500
Spacegroup name	P 21 21 21
Unit cell lengths	42.621, 54.535, 87.486
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.280 - 1.600
R-factor	0.15449
Rwork	0.153
R-free	0.19071
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5noy
RMSD bond length	0.022
RMSD bond angle	1.996
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.486	1.625
High resolution limit [Å]	1.597	1.597
Rmerge	0.070	0.621
Rmeas	0.080	0.689
Rpim	0.043	0.366
Number of reflections	27755	1350
<I/σ(I)>	13.5	2.4
Completeness [%]	99.9	100
Redundancy	6.3	6.6
CC(1/2)	0.998	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	279.15	PEG 8000, Tris-HCl