8QCU

Lysozyme covalently bound to fac-[Re(CO)3-imidazole] complex, incubated for 38 weeks.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976
Spacegroup name	P 43 21 2
Unit cell lengths	81.120, 81.120, 37.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.280 - 1.150
R-factor	0.1597
Rwork	0.159
R-free	0.17770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.150
Data reduction software	xia2 (3dii)
Data scaling software	xia2 (3dii)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.280	1.191
High resolution limit [Å]	1.150	1.150
Rmerge	0.090
Rpim	0.018	0.854
Number of reflections	87971	7685
<I/σ(I)>	21.34	0.78
Completeness [%]	98.9	89.54
Redundancy	21	6.4
CC(1/2)	0.994	0.448

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	290.15	HEWL, ReAA, Imidazole, 1.0 M NaCl, and 0.05 M sodium acetate at 4.5 pH.