9EOY

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

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-26
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	103.045, 182.918, 107.756
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.480 - 2.100
R-factor	0.2252
Rwork	0.224
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.640
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.480	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.107	2.402
Rmeas	0.111	2.486
Rpim	0.029	0.637
Total number of observations	885236	68772
Number of reflections	59633	4582
<I/σ(I)>	14.4	1.3
Completeness [%]	100.0
Redundancy	14.8	15
CC(1/2)	0.999	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	500 nL protein + 2.65 mM compound in 25 mM Tris, 150 mM KCl, 10 mM imidazole, 1 mM DTT, 10% glycerol, pH 8.5, 10% DMSO + 1000 nL well solution (11% w/v PEG3350, 300 mM potassium acetate, pH 8.0), equilibrated against 50 uL well solution.