5Y1V

Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2,6-diethylphenyl)ureido)- N-hydroxy-4-methylpentanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-09-21
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.588, 109.394, 112.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.317 - 1.620
R-factor	0.1704
Rwork	0.169
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
RMSD bond length	0.022
RMSD bond angle	2.152
Data reduction software	DENZO
Data scaling software	SCALEPACK (2.2.0)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.680
High resolution limit [Å]	1.620	3.490	1.620
Rmerge	0.033	0.024	0.178
Rmeas	0.038	0.027	0.207
Rpim	0.018	0.013	0.103
Total number of observations	474243
Number of reflections	117550	12203	11607
<I/σ(I)>	29.2
Completeness [%]	99.9	99.4	100
Redundancy	4	4.1	3.9
CC(1/2)		0.999	0.965

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1M Tris, pH 8.5, 0.2M Magnesium chloride, 24% PEG 2000