7U0T

Crystal Structure of a human Calcineurin A - Calcineurin B fusion bound to FKBP12 and FK-520

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	C 1 2 1
Unit cell lengths	156.100, 33.300, 64.350
Unit cell angles	90.00, 103.78, 90.00

Refinement procedure

Resolution	31.670 - 2.450
R-factor	0.2161
Rwork	0.211
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tco
RMSD bond length	0.002
RMSD bond angle	0.512
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (v1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.670	31.670	2.510
High resolution limit [Å]	2.450	10.960	2.450
Rmerge	0.071	0.026	0.370
Rmeas	0.084	0.031	0.458
Total number of observations	42156
Number of reflections	11961	146	757
<I/σ(I)>	13.22	32.85	2.64
Completeness [%]	97.8	90.7	85
Redundancy	3.524	3.041	2.683
CC(1/2)	0.997	0.998	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	287	Microlytics MCSG-1 C5: 0.2M Magnesium Acetate, 20% PEG 3,350, HosaA.18272.a.TM11.PD38439 at 20mg/ml + FK-520 (Purified from SEC): cryo: 20% ethylene glycol: tray 318701c5, puck oxo8-2