9CKW

X-ray diffraction structure of papain co-crystallized with E-64D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2023-04-23
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	43.880, 49.300, 90.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.560 - 1.400
R-factor	0.1356
Rwork	0.134
R-free	0.17540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.783
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.560	1.500
High resolution limit [Å]	1.400	1.400
Rmerge	0.086	0.186
Rmeas	0.090	0.196
Number of reflections	39328	7086
<I/σ(I)>	20.47	9.76
Completeness [%]	99.5	97.5
Redundancy	12.7	10.09
CC(1/2)	0.998	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	66% methanol (in sitting drop); 59% methanol, 889 mM NaCl (in reservoir).