4YZB

CDPK1 from Eimeria tenella in complex with inhibitor UW1521

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-02-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1271
Spacegroup name	P 1 21 1
Unit cell lengths	68.259, 97.950, 89.930
Unit cell angles	90.00, 94.56, 90.00

Refinement procedure

Resolution	89.650 - 2.900
R-factor	0.2443
Rwork	0.242
R-free	0.28380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ysj
RMSD bond length	0.013
RMSD bond angle	1.610
Data reduction software	MOSFLM
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	97.950	97.950	3.080
High resolution limit [Å]	2.900	8.700	2.900
Rmerge	0.322	0.081	2.237
Rpim	0.131	0.032	0.892
Total number of observations	180788	7286	29940
Number of reflections	26054
<I/σ(I)>	4.8	16.3	0.9
Completeness [%]	99.1	99.5	99.7
Redundancy	6.9	7.1	7.1
CC(1/2)	0.983	0.995	0.322

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 uM EtCDPK1, 10 mM MgATP, 700 uM 1521; crystallization buffer: 100 mM BIS/TRIS pH 6.25 22% PEG 3350, 3.5% DMSO