6GJJ

Cyclophilin A complexed with tri-vector ligand 2.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	P 21 21 21
Unit cell lengths	42.990, 53.880, 89.150
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.110 - 1.380
R-factor	0.15366
Rwork	0.152
R-free	0.18514
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5noy
RMSD bond length	0.019
RMSD bond angle	1.650
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]	46.110	3.740
High resolution limit [Å]	1.380	1.380
Rmerge	0.045
Rpim		0.665
Number of reflections	43264	2113
<I/σ(I)>	16	1.3
Completeness [%]	99.8	99.8
Redundancy	6.3	6.4
CC(1/2)	0.999	0.632

Crystallization Conditions

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