5CFI

Structural and functional attributes of malaria parasite Ap4A hydrolase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-25
Detector	MAR CCD 165 mm
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	163.310, 64.245, 61.405
Unit cell angles	90.00, 100.08, 90.00

Refinement procedure

Resolution	25.094 - 2.600
R-factor	0.2169
Rwork	0.210
R-free	0.27430
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.156
Data scaling software	HKL-2000 (3.15)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.640
High resolution limit [Å]	2.600	7.030	2.600
Rmerge	0.097	0.066	0.618
Rmeas	0.109	0.075	0.687
Rpim	0.048	0.035	0.296
Total number of observations	96922
Number of reflections	19340
<I/σ(I)>	6.1
Completeness [%]	98.3	98.5	97.9
Redundancy	5	4.9	5
CC(1/2)		0.995	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	peg, potassium nitrate, sodium bromide