9XS8

Crystal structure of a cupin protein (tm1459, 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	2023-11-20
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.899995
Spacegroup name	P 21 21 21
Unit cell lengths	50.810, 57.630, 74.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.265
R-factor	0.1487
Rwork	0.147
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
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	1.340
High resolution limit [Å]	1.265	1.265
Rmerge	0.044	0.581
Number of reflections	112232	18121
<I/σ(I)>	13.79	2.03
Completeness [%]	99.4	98.9
Redundancy	3.4	3.2
CC(1/2)	0.998	0.723

Crystallization Conditions

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