4Y6M

Structure of plasmepsin II from Plasmodium falciparum complexed with inhibitor PG418

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I711
Synchrotron site	MAX II
Beamline	I711
Temperature [K]	173
Detector technology	CCD
Collection date	2014-10-30
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.972
Spacegroup name	P 21 21 21
Unit cell lengths	81.220, 104.600, 111.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.152 - 2.270
R-factor	0.1741
Rwork	0.172
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bju
RMSD bond length	0.009
RMSD bond angle	1.236
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	77.218	81.220	2.390
High resolution limit [Å]	2.270	7.160	2.270
Rmerge		0.030	0.710
Rmeas	0.160
Rpim	0.059	0.012	0.310
Total number of observations	320286	10443	39146
Number of reflections	45010
<I/σ(I)>	11.6	29.1	2.6
Completeness [%]	100.0	100	99.9
Redundancy	7.1	6.6	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	4.6	293	0.1 M Sodium citrate, 25% PEG 3350