5XM7

Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-((2S,3R)-3-amino-2-hydroxy-4-phenylbutanamido)-N-hydroxy-4-methylpentanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-22
Detector	RIGAKU AFC-5R
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.462, 109.103, 112.372
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.976 - 1.960
R-factor	0.171
Rwork	0.168
R-free	0.21910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
RMSD bond length	0.019
RMSD bond angle	1.830
Data reduction software	DENZO (2.3.1)
Data scaling software	SCALEPACK (2.2.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000	25.000	2.030
High resolution limit [Å]	1.960	4.220	1.960
Rmerge	0.082	0.078	0.348
Total number of observations	424528
Number of reflections	66352	6959	6533
<I/σ(I)>	19.8
Completeness [%]	100.0	99.9	100
Redundancy	6.4	7	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1M Tris, or trisaminomethane pH8.5, 0.2M magnesium chloride, 24%PEG2000