6GJR

Cyclophilin A complexed with tri-vector ligand 9.

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	2017-12-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97947
Spacegroup name	P 21 21 21
Unit cell lengths	42.510, 53.170, 87.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.300 - 1.690
R-factor	0.20316
Rwork	0.200
R-free	0.26183
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5noy
RMSD bond length	0.019
RMSD bond angle	1.950
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]	38.300	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.124
Rmeas	0.137
Rpim	0.058	0.482
Number of reflections	23700	1089
<I/σ(I)>	7	1.2
Completeness [%]	96.4	90.8
Redundancy	4.7	3.6
CC(1/2)	0.993	0.562

Crystallization Conditions

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