1QS8

Crystal structure of the P. vivax aspartic proteinase plasmepsin complexed with the inhibitor pepstatin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12B
Synchrotron site	NSLS
Beamline	X12B
Temperature [K]	90
Detector technology	IMAGE PLATE
Collection date	1997-11-01
Detector	MARRESEARCH
Spacegroup name	P 41 21 2
Unit cell lengths	145.015, 145.015, 71.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.500
R-factor	0.197
Rwork	0.197
R-free	0.25000
RMSD bond length	0.006
RMSD bond angle	24.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.510
High resolution limit [Å]	2.470	2.470
Rmerge	0.084	0.440
Total number of observations	130851 *
Number of reflections	27347
<I/σ(I)>	10.4
Completeness [%]	98.3	97.3 *
Redundancy	4.7	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5	295	PEG 3000, AMMONIUM SULFATE, ACETATE, AMYL ALCOHOL, BETA-OCTYL GLUCOSIDE, pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG3000	17 (%(v/v))
2	1	reservoir	ammonium sulfate	0.2 (M)
3	1	reservoir	Na acetate	0.1 (M)
4	1	reservoir	MPD	3 (%(v/v))
5	1	reservoir	beta-octylglucoside	0.15 (%(w/v))