7UJS

Cocrystal structure of human CaMKII-alpha (CAMK2A)kinase domain and GluN2B in complex with ADP

Replaces:  6XDU

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-03-03
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	45.006, 65.233, 53.713
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	44.860 - 2.750
R-factor	0.2007
Rwork	0.197
R-free	0.26220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6vzk
RMSD bond length	0.003
RMSD bond angle	1.267
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	1.990
High resolution limit [Å]	1.960	5.320	1.960
Rmerge	0.130	0.108	0.485
Rmeas	0.161	0.137	0.599
Rpim	0.094	0.083	0.346
Total number of observations	48712
Number of reflections	17848	959	757
<I/σ(I)>	9.5
Completeness [%]	93.8	96.6	82.7
Redundancy	2.7	2.4	2.5
CC(1/2)		0.957	0.758

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.6	277	0.1M 1,3-bis(tris(hydroxymethyl)methylamino)propane, 0.1 M Ammonium sulfate, 20% PEG 3350