7U0U

Crystal Structure of a Aspergillus fumigatus Calcineurin A - Calcineurin B fusion bound to FKBP12 and FK-506

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	I 2 2 2
Unit cell lengths	75.010, 83.700, 137.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.130 - 1.900
R-factor	0.1707
Rwork	0.169
R-free	0.19890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6tz7
RMSD bond length	0.006
RMSD bond angle	0.848
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.048	0.022	0.570
Rmeas	0.052	0.024	0.649
Number of reflections	34390	418	2485
<I/σ(I)>	19.94	49.74	2.34
Completeness [%]	99.6	93.7	98.5
Redundancy	5.921	5.354	4.385
CC(1/2)	0.999	0.999	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	287	RigakuReagents JCSG+ C6: 0.1M Phosphate-citrate (rather sodium phosphate dibasic / citric acid) pH4.2, 40% PEG300, AsfuA.18272.a.JA12.PD38437 at 20mg/ml + FK-506 (Purified from SEC): cryo: direct: tray 318723c6, puck enw1-2.