9P3A

T-Motif1-Motif2 right-left hybrid parallel G-quadruplex in complex with N-methylmesoporphyrin IX

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]	196
Detector technology	PIXEL
Collection date	2023-02-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97911
Spacegroup name	P 2 21 21
Unit cell lengths	21.572, 57.042, 57.641
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.540 - 2.340
R-factor	0.2101
Rwork	0.207
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.610
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.21.2_5419)
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.640	2.420
High resolution limit [Å]	2.340	2.340
Rmerge	0.075	2.279
Number of reflections	3310	320
<I/σ(I)>	14.2	0.6
Completeness [%]	99.3
Redundancy	6
CC(1/2)	0.998	0.469

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	285	008 M potassium chloride, 0.02 M magnesium chloride hexahydrate, 0.04 M sodium cacodylate trihydrate pH 6.0, 45% MPD, 12 mM spermine