7KVT

Crystal structure of Squash RNA aptamer in complex with DFHBI-1T with iridium (III) ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2019-11-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1.105
Spacegroup name	P 42 21 2
Unit cell lengths	103.900, 103.900, 51.699
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.470 - 2.730
R-factor	0.213
Rwork	0.209
R-free	0.25100
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.513
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.500	2.900
High resolution limit [Å]	2.730	2.730
Rmerge	0.064	3.114
Number of reflections	7929	1386
<I/σ(I)>	69.6
Completeness [%]	99.9
Redundancy	24.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		294	40 mM Na cacodylate pH 7.0, 80 mM NaCl, 12 mM spermine hydrochloride, 36% (v/v) MPD, 40 mM NaI, and 1 mM iridium (III) hexammine