9NB2

X-ray diffraction structure of papain soaked 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	2023-05-08
Detector	RIGAKU RAXIS HTC
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	42.410, 48.910, 101.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.860 - 1.500
R-factor	0.185
Rwork	0.183
R-free	0.21240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.838
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.860	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.078	0.710
Number of reflections	71570	6000
<I/σ(I)>	18.22	3.72
Completeness [%]	99.4	100
Redundancy	12.1
CC(1/2)	0.999	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	889 mM NaCl and 59% methanol in reservoir. 66% methanol in sitting drop.