9CKY

X-ray diffraction structure of papain co-crystallized with novel biosynthetic inhibitor amine-65

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2024-05-01
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	42.470, 48.950, 101.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.250 - 1.400
R-factor	0.1597
Rwork	0.158
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.749
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]	35.250	1.500
High resolution limit [Å]	1.400	1.400
Rmerge	0.065	0.653
Rmeas	0.068	0.687
Number of reflections	42180	7511
<I/σ(I)>	20.7	4.07
Completeness [%]	99.0	95.9
Redundancy	12.56	10.22
CC(1/2)	0.999	0.917

Crystallization Conditions

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