6GJL

Cyclophilin A complexed with tri-vector ligand 10.

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	43.100, 54.020, 88.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.130 - 1.160
R-factor	0.178
Rwork	0.177
R-free	0.19194
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5noy
RMSD bond length	0.013
RMSD bond angle	1.489
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]	46.130	1.180
High resolution limit [Å]	1.160	1.160
Rmerge	0.032
Rmeas	0.036
Rpim	0.014	0.642
Number of reflections	72239	3537
<I/σ(I)>	19	1.2
Completeness [%]	99.8
Redundancy	6
CC(1/2)	1.000	0.627

Crystallization Conditions

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