6X5G

Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and LRRC7 inhibitory domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-24
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	36.290, 66.173, 61.706
Unit cell angles	90.00, 99.78, 90.00

Refinement procedure

Resolution	33.110 - 1.850
R-factor	0.189
Rwork	0.187
R-free	0.22650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vzk
RMSD bond length	0.010
RMSD bond angle	1.630
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	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.065	0.042	0.325
Rmeas	0.077	0.050	0.384
Rpim	0.041	0.028	0.203
Total number of observations	79898
Number of reflections	23182	1266	1067
<I/σ(I)>	9.6
Completeness [%]	93.6	98.1	86.5
Redundancy	3.4	3	3.3
CC(1/2)		0.994	0.898

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	277	10% w/v PEG 20000, 2% v/v 1,4-Dioxane, 0.1 M Bicine