7KL1

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	2019-06-25
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	72.893, 92.133, 91.338
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.500 - 2.400
R-factor	0.2084
Rwork	0.206
R-free	0.25750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vzk
RMSD bond length	0.007
RMSD bond angle	1.485
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	0.183	0.121	0.527
Rmeas	0.201	0.135	0.590
Rpim	0.083	0.059	0.260
Total number of observations	141803
Number of reflections	24724	1355	1195
<I/σ(I)>	5.9
Completeness [%]	99.9	99.3	98.8
Redundancy	5.7	5	5
CC(1/2)		0.979	0.816

Crystallization Conditions

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