7EI0

Crystal structure of falcipain 2 from 3D7 strain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-08
Detector	MAR CCD 165 mm
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	115.550, 115.550, 240.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.688 - 3.400
R-factor	0.2633
Rwork	0.262
R-free	0.28550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bpf
Data reduction software	XDS
Data scaling software	Aimless (0.7.2)
Phasing software	PHASER
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.480	48.480	3.670
High resolution limit [Å]	3.400	9.000	3.400
Rmerge	0.220	0.042	1.914
Rmeas	0.228	0.043	1.989
Rpim	0.061	0.012	0.539
Total number of observations	319821	16962	63084
Number of reflections	23265	1417	4661
<I/σ(I)>	10.9	46.8	1.8
Completeness [%]	100.0	99.3	100
Redundancy	13.7	12	13.5
CC(1/2)	0.998	0.999	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		300	ethylene glycol, ammonium sulfate