11CR

Crystal structure of Zn5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97905
Spacegroup name	H 3
Unit cell lengths	107.332, 107.332, 89.351
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	64.420 - 3.570
R-factor	0.2338
Rwork	0.232
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.395
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.420	3.910
High resolution limit [Å]	3.570	3.570
Rmerge	0.381	0.924
Rpim	0.924	0.323
Number of reflections	4544	1066
<I/σ(I)>	3.3	1.8
Completeness [%]	99.8	99.5
Redundancy	10.8	10.2
CC(1/2)	0.972	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	0.05 M Glycine ph 9.0 and 55 % v/v PEG 400