5JMS

Crystal structure of TgCDPK1 bound to CGP060476

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-12
Detector	RAYONIX MX-300
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	48.169, 72.750, 65.276
Unit cell angles	90.00, 98.62, 90.00

Refinement procedure

Resolution	48.280 - 2.300
R-factor	0.2262
Rwork	0.224
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ih8
RMSD bond length	0.008
RMSD bond angle	0.660
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.056	0.034	0.631
Rmeas	0.063
Rpim	0.027
Total number of observations	101447
Number of reflections	19860
<I/σ(I)>	13.7
Completeness [%]	99.6	98.6	99.4
Redundancy	5.1	4.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	25% PEG 8000, 0.2 M NaCl, 0.1 M Hepes pH7.5, 15 % Glycerol