9XS9

Crystal structure of a cupin protein (tm1459, R39K/H52A/H54A/H92A/C106E mutant) in ruthenium(p-cymene) bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-11-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.899995
Spacegroup name	P 21 21 21
Unit cell lengths	50.148, 58.096, 74.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.087
R-factor	0.1331
Rwork	0.132
R-free	0.16050
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	0.026
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.150
High resolution limit [Å]	1.087	1.087
Rmerge	0.058	0.183
Number of reflections	174458	27308
<I/σ(I)>	12.8	4.89
Completeness [%]	98.6	95.4
Redundancy	3.4	3.5
CC(1/2)	0.994	0.962

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	25% w/v Jeffamine ED-2001, 0.1M MES