3RAW

Crystal Structure of human CDC-like kinase 3 isoform in complex with leucettine L41

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-26
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97924
Spacegroup name	P 1 21 1
Unit cell lengths	61.670, 122.420, 69.280
Unit cell angles	90.00, 92.60, 90.00

Refinement procedure

Resolution	36.263 - 2.090
R-factor	0.1822
Rwork	0.181
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Ensemble of 2EXE 2eu9 1z57
RMSD bond length	0.016
RMSD bond angle	1.508
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.9)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.263	36.263	2.200
High resolution limit [Å]	2.090	6.610	2.090
Rmerge	0.091	0.040	0.755
Total number of observations		7340	33838
Number of reflections	59553
<I/σ(I)>	8.4	13.5	1
Completeness [%]	98.2	98.3	97.1
Redundancy	3.9	3.8	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.20M NaNO3 0.1M BTProp pH 7.5 20.0% PEG 3350 10.0% EtGly, VAPOR DIFFUSION, SITTING DROP, temperature 277K