9F5B

Identification of zinc ions in LMO4.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I23
Synchrotron site	Diamond
Beamline	I23
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-05-25
Detector	DECTRIS PILATUS 12M
Wavelength(s)	1.2853
Spacegroup name	P 3 1 2
Unit cell lengths	61.816, 61.816, 93.396
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.534 - 1.800
Rwork	0.198
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.659
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.534	1.830
High resolution limit [Å]	1.800	1.800
Rmeas	0.110	3.080
Number of reflections	19257	963
<I/σ(I)>	18.4	0.5
Completeness [%]	100.0
Redundancy	18.8
CC(1/2)	1.000	0.350

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.25 M Sodium Malonate pH 7, 20 % v/w PEG 3350
1	VAPOR DIFFUSION, SITTING DROP		293	0.25 M Sodium Malonate pH 7, 20 % v/w PEG 3350
1	VAPOR DIFFUSION, SITTING DROP		293	0.25 M Sodium Malonate pH 7, 20 % v/w PEG 3350