9CLH

X-ray diffraction structure of the apo form of papain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2023-02-14
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	42.450, 49.230, 101.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.830 - 1.600
R-factor	0.1542
Rwork	0.152
R-free	0.19080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.732
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]	50.830	1.700
High resolution limit [Å]	1.600	1.600
Rmerge	0.063	0.118
Rmeas	0.073	0.126
Number of reflections	51718	8338
<I/σ(I)>	21.14	13.32
Completeness [%]	95.0	91.7
Redundancy	7.25	7.49
CC(1/2)	0.998	0.993

Crystallization Conditions

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