7KWK

DNA-DB1879 complex: The DNA sequence 5'-CGCGAATTCGCG-3' presents a binding site for the heterocyclic small molecule (DB1879).

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	25.912, 39.945, 65.143
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.050 - 1.370
R-factor	0.2227
Rwork	0.221
R-free	0.26370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bna
RMSD bond length	0.013
RMSD bond angle	2.045
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	1.390
High resolution limit [Å]	1.370	3.720	1.370
Rmerge	0.051	0.041	0.500
Rmeas	0.053	0.043	0.526
Rpim	0.015	0.012	0.161
Total number of observations	179467
Number of reflections	14801	839	681
<I/σ(I)>	13.4
Completeness [%]	99.6	99.6	95
Redundancy	12.1	11.5	9.7
CC(1/2)		0.999	0.939

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	10% MPD, 0.04M Sodium Cacodylate trihydrate, 0.02M Hexamine Cobalt(III) Chloride, Magnesium Chloride hexahydrate