7KL0

Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B(S1303D)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-06-24
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	72.989, 91.289, 92.076
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.520 - 2.400
R-factor	0.2095
Rwork	0.207
R-free	0.25840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vzk
RMSD bond length	0.007
RMSD bond angle	1.472
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.188	0.094	0.627
Rmeas	0.207	0.105	0.703
Rpim	0.086	0.046	0.312
Total number of observations	138059
Number of reflections	24614	1348	1207
<I/σ(I)>	4.9
Completeness [%]	99.9	99.3	99.5
Redundancy	5.6	4.8	4.9
CC(1/2)		0.992	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.1M 1,3-bis(tris(hydroxymethyl)methylamino)propane, 0.1 M Ammonium sulfate, 20% PEG 6000, 19mM HECAMEG