5CS2

Crystal structure of Plasmodium falciparum diadenosine triphosphate hydrolase in complex with Cyclomarin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-11-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.99997
Spacegroup name	P 32 2 1
Unit cell lengths	45.953, 45.953, 138.440
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.500 - 1.650
R-factor	0.1967
Rwork	0.195
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fhi
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	BUSTER (2.11.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	17.500	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.051	0.750
Number of reflections	20919
<I/σ(I)>	20.3	2.4
Completeness [%]	98.5	100
Redundancy	8	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 uL of protein-inhibitor solution (11 mg/ml PFAp3Aase, 50 mM TRIS pH 8, 150 mM NaCl, 5% glycerol and 1 mM TCEP, 1mM cyclomarin A) was mixed with 0.2 uL reservoir solution (100 mM HEPES pH 7.5, 30% Iso-propanol, 200 mM Magnesium chloride hexahydrate) and equilibrated against 80 uL reservoir solution.