3MFS

CASK-4M CaM Kinase Domain, AMPPNP

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)	0.91841
Spacegroup name	P 21 21 21
Unit cell lengths	59.006, 62.157, 97.899
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.22126
Rwork	0.219
R-free	0.26849
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3c0i
RMSD bond length	0.011
RMSD bond angle	1.209
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]	38.460	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.057	0.664
Number of reflections	22576
<I/σ(I)>	15.9	2.3
Completeness [%]	97.7	97.4
Redundancy	5.2	4.9

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