9U3I

Crystal structure of a phenylalanine-modifi ed thrombin-binding DNA aptamer

This is a non-PDB format compatible entry.

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]	100
Detector technology	PIXEL
Collection date	2023-06-11
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	32.055, 54.440, 21.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.620 - 1.200
R-factor	0.1814
Rwork	0.179
R-free	0.20490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7d31
RMSD bond length	0.019
RMSD bond angle	1.346
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.620	27.620	1.230
High resolution limit [Å]	1.200	5.360	1.200
Rmerge	0.078	0.049	0.323
Rmeas	0.082	0.052	0.336
Number of reflections	12268	162	867
<I/σ(I)>	22.73
Completeness [%]	99.3
Redundancy	12.3
CC(1/2)	0.999	0.998	0.992

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	MOPS, spermine, barium chloride, MPD