7QQ1

X-ray structure of the adduct obtained upon reaction of [cis-Rh2(OCOCH3)2(OCOCF3)2] with HEWL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00
Spacegroup name	P 43 21 2
Unit cell lengths	77.580, 77.580, 37.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.860 - 1.480
Rwork	0.186
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	193l
RMSD bond length	0.012
RMSD bond angle	1.918
Data reduction software	AutoProcess
Data scaling software	AutoProcess
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.860	1.500
High resolution limit [Å]	1.480	1.480
Rmerge	0.058	1.330
Rpim	0.017	0.380
Number of reflections	19342	918
<I/σ(I)>	29.2	2.7
Completeness [%]	96.3	93
Redundancy	23.3	24.9
CC(1/2)	0.999	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.10 M HEPES pH 7.5 2.00 M sodium formate