3MFU

CASK-4M CaM Kinase Domain, AMPPNP-Mn2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.87856
Spacegroup name	P 21 21 21
Unit cell lengths	58.900, 62.005, 100.608
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.650 - 2.300
R-factor	0.18192
Rwork	0.179
R-free	0.23434
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c0i
RMSD bond length	0.010
RMSD bond angle	1.324
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.063	0.497
<I/σ(I)>	14.4	2.2
Completeness [%]	98.2	83.8
Redundancy	4.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	12.5 % (v/v) ethylene glycol, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K