9NAT

X-ray diffraction structure of papain co-crystallized with leupeptin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2024-11-14
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	42.440, 48.880, 100.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.110 - 1.600
R-factor	0.1706
Rwork	0.169
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.936
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]	39.110	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.065	0.169
Rmeas	0.067	0.167
Number of reflections	28509	4665
<I/σ(I)>	26.69	11.9
Completeness [%]	100.0	100
Redundancy	13.4	13.3
CC(1/2)	0.999	0.994

Crystallization Conditions

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