9EG7

X-ray diffraction structure of papain co-crystallized with E64-C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2023-04-25
Detector	RIGAKU RAXIS
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	43.910, 49.130, 90.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.740 - 1.500
R-factor	0.1432
Rwork	0.142
R-free	0.16490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.792
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]	32.740	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.057	0.141
Rmeas	0.065	0.152
Number of reflections	32169	5578
<I/σ(I)>	31.36	17.33
Completeness [%]	100.0	100
Redundancy	13.28	13.02
CC(1/2)	0.999	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	66% methanol (sitting well); 66% methanol, sodium chloride