4K3N

Phosphonic Arginine Mimetics as Inhibitors of the M17 Aminopeptidases from Plasmodium falciparum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2011-05-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.96181
Spacegroup name	P 21 21 21
Unit cell lengths	173.716, 177.079, 229.185
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.106 - 2.000
R-factor	0.1986
Rwork	0.196
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kqx
RMSD bond length	0.007
RMSD bond angle	1.111
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.000	2.110
High resolution limit [Å]	2.000	2.000
Number of reflections	472101
Completeness [%]	99.7	100
Redundancy	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	40% PEG 400, 0.1M Tris, 0.2M LiSO4, 1mM TCEP, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K