6GJY

Cyclophilin A complexed with tri-vector ligand 5.

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	2018-02-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.90001
Spacegroup name	P 21 21 21
Unit cell lengths	42.590, 52.840, 87.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.300 - 1.290
R-factor	0.16488
Rwork	0.164
R-free	0.18791
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5noy
RMSD bond length	0.022
RMSD bond angle	2.110
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.300	1.310
High resolution limit [Å]	1.290	1.290
Rmerge	0.062
Rmeas	0.068
Rpim	0.027	0.602
Number of reflections	50202	12564
<I/σ(I)>	12.1	1.2
Completeness [%]	98.9	98.75
Redundancy	6
CC(1/2)	0.999	0.505

Crystallization Conditions

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