7KL2

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	2019-07-08
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	44.777, 65.162, 54.105
Unit cell angles	90.00, 95.80, 90.00

Refinement procedure

Resolution	41.530 - 2.560
R-factor	0.2466
Rwork	0.244
R-free	0.29300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vzk
RMSD bond length	0.005
RMSD bond angle	1.439
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	2.590
High resolution limit [Å]	2.550	6.920	2.550
Rmerge	0.199	0.083
Rmeas	0.238	0.101
Rpim	0.138	0.058
Total number of observations	30971
Number of reflections	9973	523	471
<I/σ(I)>	3.2
Completeness [%]	99.5	97.9	97.7
Redundancy	3.1	2.9	2.6
CC(1/2)		0.989	0.133

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.15 M DL-Malic acid pH 7, 20% PEG 3350