7REC

Structure of Thr354Asn, Glu355Gln, Thr412Asn, Ile414Met, Ile464His, and Phe467Met mutant human CaMKII alpha hub bound to 5-HDC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.115830
Spacegroup name	C 2 2 21
Unit cell lengths	101.433, 182.958, 106.466
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.479 - 2.200
R-factor	0.21
Rwork	0.209
R-free	0.24370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6of8
RMSD bond length	0.003
RMSD bond angle	0.552
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	106.470	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.075	3.783
Rmeas	0.079	3.933
Rpim	0.021	1.066
Number of reflections	50585	4349
<I/σ(I)>	22.7	0.8
Completeness [%]	100.0	100
Redundancy	13.3	13.4
CC(1/2)	1.000	0.292

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.1	298	100 nL protein + compound in 25 mM Tris, 150 mM potassium chloride, 2 mM DTT, 1 mM TCEP, 10% v/v glycerol, pH 8.0, 10% DMSO + 100 nL well solution (200 mM potassium acetate, 20% w/v PEG3350, pH 8.1), equilibrated against 45 uL well solution