4Z22

structure of plasmepsin II from Plasmodium Falciparum complexed with inhibitor DR718A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-19
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.97
Spacegroup name	C 2 2 21
Unit cell lengths	52.450, 174.690, 138.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.664 - 2.620
R-factor	0.2082
Rwork	0.206
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bju
RMSD bond length	0.003
RMSD bond angle	0.814
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]	87.345	41.664	2.760
High resolution limit [Å]	2.620	8.290	2.620
Rmerge		0.027	0.581
Rmeas	0.104
Rpim	0.055	0.018	0.386
Total number of observations	66480	2212	8153
Number of reflections	19551
<I/σ(I)>	9.1	19.4	2
Completeness [%]	99.3	99	96.3
Redundancy	3.4	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	294	0.1M CITRIC ACID, PH 4.5, 0.4M AMMONIUM ACETATE, 21% PEG 3350, PROTEIN 10 MG/ML, 10 MM INHIBITOR (in 100% DMSO)