8K7W

Crystal structure of Broccoli aptamer with DFHBI-1T

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 2
Unit cell lengths	93.301, 35.006, 51.372
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.780 - 2.240
R-factor	0.2381
Rwork	0.236
R-free	0.27760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.208
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.780	2.320
High resolution limit [Å]	2.240	2.240
Rmerge	0.082	0.620
Rpim	0.037	0.332
Number of reflections	8516	785
<I/σ(I)>	10.2	1.6
Completeness [%]	99.0	93.23
Redundancy	5.73
CC(1/2)	0.999	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.04 M Lithium chloride, 0.08 M Strontium chloride hexahydrate, 0.02 M Magnesium chloride hexahydrate, 0.04 M Sodium cacodylate trihydrate pH 7.0, 30% v/v (+/-)-2-Methyl-2,4-pentanediol, 0.012 M Spermine tetrahydrochloride, 30% v/v (+/-)-2-Methyl-2,4-pentanediol