8GT7

Structure of falcipain and human Stefin A mutant complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-10
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.9677
Spacegroup name	P 21 21 21
Unit cell lengths	118.461, 119.620, 65.016
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.090 - 3.280
R-factor	0.2745
Rwork	0.272
R-free	0.29970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.320
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.020	3.400
High resolution limit [Å]	3.280	3.280
Rmerge	0.311
Number of reflections	14680	1447
<I/σ(I)>	4.7
Completeness [%]	99.7
Redundancy	6.2
CC(1/2)		0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	0.05 M cadmium chloride, 0.1 M Na HEPES pH 7.5 and 1.5 M sodium acetate