9CKT

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2024-04-12
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	42.410, 48.830, 101.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.140 - 1.500
R-factor	0.1855
Rwork	0.184
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.768
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]	39.140	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.062	0.260
Rmeas	0.064	0.271
Number of reflections	34646	5987
<I/σ(I)>	24.66	9.42
Completeness [%]	99.8	100
Redundancy	12.9
CC(1/2)	0.999	0.985

Crystallization Conditions

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