11CY

Crystal structure of ZnO5_baseKO_ES

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	107.861, 107.861, 88.885
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.340 - 2.770
R-factor	0.2186
Rwork	0.216
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.439
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]	64.390	2.920
High resolution limit [Å]	2.770	2.770
Rmerge	0.097	1.058
Rpim	0.034	0.354
Number of reflections	9789	1413
<I/σ(I)>	15	1.8
Completeness [%]	99.9	100
Redundancy	10.5	10.9
CC(1/2)	0.999	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Ammonium chloride and 40% (v/v) MPD