22OB

Crystal structure of SjiH-Ni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-05-01
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	42.768, 82.394, 137.334
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.200 - 2.790
R-factor	0.2149
Rwork	0.213
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.473
Data reduction software	XDS (2025-05-15)
Data scaling software	XDS (2025-05-15)
Phasing software	PHASER (v9.0.003)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.650	2.840
High resolution limit [Å]	2.790	2.790
Rmerge	0.104	0.489
Rmeas	0.110	0.518
Rpim	0.037	0.168
Number of reflections	12656	633
<I/σ(I)>	18.37	5.5
Completeness [%]	99.9	98.9
Redundancy	9	9.4
CC(1/2)	0.998	0.923

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	0.02 M sodium/potassium phosphate, 0.1 M Bis-Tris propane (pH 6.5), 20% PEG 3350