4YUQ

CDPK1 from Eimeria tenella in complex with inhibitor UW1354

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-22
Detector	PSI PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	68.701, 94.253, 87.395
Unit cell angles	90.00, 93.06, 90.00

Refinement procedure

Resolution	40.000 - 2.800
R-factor	0.242
Rwork	0.240
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ysj
RMSD bond length	0.011
RMSD bond angle	1.429
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.850
High resolution limit [Å]	2.800	7.580	2.800
Rmerge	0.184	0.085
Rmeas	0.206	0.104
Rpim	0.126	0.059	0.745
Total number of observations	81339
Number of reflections	26844
<I/σ(I)>	2.8
Completeness [%]	96.6	95.6	84.4
Redundancy	3	3	2.3
CC(1/2)		0.979	0.423

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	protein buffer: 25 mM HEPES pH 7.0, 5% glycerol, 500 mM NaCl, 2 mM DTT, 175 ??M EtCDPK1, 350 uM UW1354; crystallization buffer: 100 mM HEPES pH 7.0, 25% PEG 3350, 1.75% DMSO