7KU4

DNA-DB818 complex: The DNA sequence 5'-CGCGAATTCGCG-3' presents a binding site for the heterocyclic small molecule (DB818).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.14
Spacegroup name	P 21 21 21
Unit cell lengths	25.335, 40.127, 65.451
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.210 - 1.600
R-factor	0.2176
Rwork	0.217
R-free	0.23080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bna
RMSD bond length	0.014
RMSD bond angle	2.057
Data reduction software	HKL-2000 (v721)
Data scaling software	HKL-2000 (v721)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.070	0.052	0.493
Rmeas	0.073	0.055	0.515
Rpim	0.021	0.016	0.146
Number of reflections	9102	530	430
<I/σ(I)>	12.6
Completeness [%]	96.6	97.4	95.1
Redundancy	12.2	11.1	12.3
CC(1/2)		0.999	0.980

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	10% MPD, 0.040M Sodium Cacodylate trihydrate, 0.012 Spermine Tetrahydrate, 0.080M Sodium Chloride, 0.020M Magnesium chloride hexahydrate