6NUC

Structure of Calcineurin in complex with NHE1 peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9870
Spacegroup name	C 2 2 21
Unit cell lengths	79.549, 127.073, 127.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.970 - 1.900
R-factor	0.164
Rwork	0.163
R-free	0.19400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5sve
RMSD bond length	0.008
RMSD bond angle	0.744
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHENIX (1.14)
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.970	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.086	0.923
Rmeas	0.092	0.996
Rpim	0.033	0.364
Number of reflections	50521	3153
<I/σ(I)>	13.6
Completeness [%]	98.8	96.4
Redundancy	7.5	7.5
CC(1/2)	0.977	0.959

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	298	40% (v/v) PEG 600, 100 mM CHES/ Sodium hydroxide pH 9.5, 0.2 M MgCl2