6OF8

Structure of Thr354Asn, Glu355Gln, Thr412Asn, Ile414Met, Ile464His, and Phe467Met mutant human CamKII-alpha hub domain

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	2017-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.115830
Spacegroup name	C 1 2 1
Unit cell lengths	162.985, 121.343, 56.239
Unit cell angles	90.00, 108.15, 90.00

Refinement procedure

Resolution	47.505 - 2.100
R-factor	0.2236
Rwork	0.222
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hkx
RMSD bond length	0.002
RMSD bond angle	0.511
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.760	47.760	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.039	0.020	0.831
Rmeas	0.047	0.025	1.003
Rpim	0.026	0.014	0.557
Number of reflections	60334	691	4324
<I/σ(I)>	13	43.7	1.3
Completeness [%]	99.5	98.9	96.7
Redundancy	3.1	3.1	3.1
CC(1/2)	0.999	0.930	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	17 mg/mL mutant hub in 25 mM Tris, 150 mM KCl, 10% (v/v) glycerol, 2 mM DTT, 1 mM TCEP, pH 8.0 was mixed 1:1 with 235 mM K3Citrate, 15% (w/v) PEG 3350, pH 8.0