6GJM

Cyclophilin A complexed with tri-vector ligand 4.

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)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	42.726, 54.378, 87.283
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.040 - 1.354
R-factor	0.16164
Rwork	0.161
R-free	0.17784
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5noy
RMSD bond length	0.007
RMSD bond angle	1.297
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	87.283	1.377
High resolution limit [Å]	1.354	1.354
Rmerge	0.073	0.489
Number of reflections	45033	2216
<I/σ(I)>	11.6	2.2
Completeness [%]	99.9	100
Redundancy	6.2	6.3
CC(1/2)	0.999	0.910

Crystallization Conditions

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