5Y1T

Crystal structure of Plasmodium falciparum aminopeptidase N in complex with (S)-2-(3-(2,3-dimethylbenzyl)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	2016-09-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.450, 109.285, 112.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.140
R-factor	0.1673
Rwork	0.164
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4x2u
RMSD bond length	0.017
RMSD bond angle	1.767
Data reduction software	DENZO (2.3.1)
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]	25.000	25.000	2.220
High resolution limit [Å]	2.140	4.600	2.140
Rmerge	0.046	0.040	0.127
Rmeas	0.053	0.045	0.150
Rpim	0.026	0.021	0.077
Total number of observations	206469
Number of reflections	50855
<I/σ(I)>	25.5
Completeness [%]	98.9	95.5	99.9
Redundancy	4.1	4.3	3.6
CC(1/2)		0.997	0.981

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