21HS

Crystal structure of d(CGTTAACG)2 in complex with N-[3-[4-[3-(acridin-9-ylamino)propyl]piperazin-1-yl]propyl]acridin-9-amine

This is a non-PDB format compatible entry.

Replaces:  9MBW

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-16
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.99987
Spacegroup name	P 21 21 21
Unit cell lengths	23.681, 41.286, 43.294
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.650 - 2.160
R-factor	0.209
Rwork	0.204
R-free	0.25560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.748
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.650	2.240
High resolution limit [Å]	2.160	2.160
Rmerge		0.291
Number of reflections	2516	2430
<I/σ(I)>	13.5
Completeness [%]	98.3
Redundancy	4.4
CC(1/2)	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298.15	0.004M Potassium chloride, 0.006M Sodium chloride, 0.02M Sodium cacodylate trihydrate pH 7.0, 20% (+/-)-2-Methyl-2,4-pentanediol (MPD), 0.006M Spermine tetrahydrochloride