7DNM

Crystal structure of the AgCarB2-C2 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	95
Detector technology	PIXEL
Collection date	2020-06-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.85000
Spacegroup name	P 21 21 2
Unit cell lengths	71.702, 100.575, 136.318
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.180 - 2.300
R-factor	0.1821
Rwork	0.180
R-free	0.22270
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	0.996
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	CRANK2
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.180	2.420
High resolution limit [Å]	2.300	2.300
Rmerge	0.042	0.265
Number of reflections	81699	10952
<I/σ(I)>	28.15	7.68
Completeness [%]	96.6
Redundancy	6.8	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	25%(w/v) PEG4000, 0.1 M MES pH 6.5, 0.2 M Potassium Iodide