6TZ8

Crystal structure of Cryptococcus neoformans Calceineurin A, Calcineurin B, and FKBP12 with 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	2016-11-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	118.720, 120.700, 134.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.570 - 3.300
R-factor	0.2013
Rwork	0.199
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tco
RMSD bond length	0.004
RMSD bond angle	0.651
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((DEV_2919: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.390
High resolution limit [Å]	3.300	3.300
Rmerge	0.196	0.587
Rmeas	0.215	0.642
Number of reflections	29795	2188
<I/σ(I)>	8.62	3.3
Completeness [%]	99.9	99.9
Redundancy	6.2	6.3
CC(1/2)	0.992	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	CRYPTOCOCCUS NEOFORMANS CALCINEURIN A (CRNEC.00174.A.EX14), CALCINEURIN B (CRNEC.01011.A.FX11), AND FKBP12 (CRNEC.18272.A.DB13) WITH FK-506 IN 25MM MES PH6.4, 150MM NACL, 0.5MM TCEP, 5MM CACL2, 5UM FK506 WAS CRYSTALLIZED AT 9.38MG/ML AGAINST MORPHEUS II CONDITION A3 CONTAINING 30MM LITHIUM SULFATE, 30MM SODIUM SULFATE, 30MM POTASSIUM SULFATE, 0.1M MOPSO/0.1M BIS-TRIS PH6.5, 10% W/V PEG8000 AND 20% W/V 1, 5 PENTANEDIOL. CRYSTALS WERE DIRECTLY CRYO-PROTECTED IN 20% ETHYLENE GLYCOL