6XRQ

Structural descriptions of ligand interactions to DNA and RNA quadruplexes folded from the non-coding region of Pseudorabies virus

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-29
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96864
Spacegroup name	P 1 21 1
Unit cell lengths	29.177, 43.974, 30.781
Unit cell angles	90.00, 108.39, 90.00

Refinement procedure

Resolution	27.690 - 1.210
R-factor	0.1999
Rwork	0.199
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jjh
RMSD bond length	0.025
RMSD bond angle	2.001
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.703	27.703	1.230
High resolution limit [Å]	1.210	6.630	1.210
Rmerge	0.066	0.073	0.599
Rmeas	0.072	0.080	0.718
Rpim	0.028	0.032	0.387
Number of reflections	21248	151	628
<I/σ(I)>	11.8
Completeness [%]	94.1	99.3	56.5
Redundancy	5.7	6.2	3.1
CC(1/2)	0.998	0.989	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	283	Potassium cacodylate, Potassium chloride, Sodium cacodylate, MPD