4Z0F

Crystal structure of FVO strain Plasmodium falciparum AMA1 in complex with the RON2hp [Phe2038(6CW)] peptide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-12-02
Detector	RIGAKU RAXIS IV
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	38.100, 72.181, 115.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.090 - 2.300
R-factor	0.1962
Rwork	0.194
R-free	0.23970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4r1a
RMSD bond length	0.002
RMSD bond angle	0.621
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.190	36.190	2.380
High resolution limit [Å]	2.300	8.900	2.300
Rmerge	0.162	0.087	0.474
Rpim	0.065	0.039	0.203
Total number of observations	96681	1736	8364
Number of reflections	14350
<I/σ(I)>	8.8	12	4.6
Completeness [%]	96.6	96.5	95.5
Redundancy	6.7	5.9	6.1
CC(1/2)	0.985	0.976	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	15-20% PEG400, 0.1 M Tris-HCl, pH 8.6, 0.1 M sodium acetate and 20% isopropanol