9GHY

Cyclophilin A in complex with Sanglifehrin A analogue (2R,3S,7S,10S,E)-10-(3-aminopropyl)-2,7-dimethylspiro[3,8,11-triaza-1(2,7)-quinolina-5(3,1)-pyridazinacyclopentadecaphanene-13,5'-[1,3]dioxan]-14-ene-4,6,9,12-tetraone

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	42.854, 52.595, 89.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.004 - 1.150
Rwork	0.131
R-free	0.14900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.860
Data reduction software	autoXDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.310	45.310	1.170
High resolution limit [Å]	1.150	6.300	1.150
Rmerge	0.038	0.019	1.342
Rmeas	0.044	0.022	1.562
Rpim	0.022	0.011	0.789
Number of reflections	71497	521	3466
<I/σ(I)>	18.9
Completeness [%]	98.8
Redundancy	7.2	6.6	7.2
CC(1/2)	1.000	1.000	0.712

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	28% PEG-3350, 0.1 M Tris-HCl pH 8.8