6GIM

Structure of the DNA duplex d(AAATTT)2 with [N-(3-chloro-4-((4,5-dihydro-1H-imidazol-2-yl)amino)phenyl)-4-((4,5-dihydro-1H-imidazol-2- yl)amino)benzamide] - (drug JNI18)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9791
Spacegroup name	I 1 2 1
Unit cell lengths	22.630, 40.470, 72.255
Unit cell angles	90.00, 93.91, 90.00

Refinement procedure

Resolution	36.040 - 1.430
R-factor	0.14585
Rwork	0.143
R-free	0.19286
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Idealised DNA model from TURBO
RMSD bond length	0.012
RMSD bond angle	1.937
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	Aimless (0.6.3)
Phasing software	MOLREP (11.4.05)
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.040	7.810
High resolution limit [Å]	1.430	1.430
Rmerge	0.073	0.581
Rmeas	0.081	0.642
Rpim	0.033	0.376
Number of reflections	12256	602
<I/σ(I)>	2.79	3.1
Completeness [%]	99.5	99.7
Redundancy	4
CC(1/2)	0.995	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	10 mM magnesium acetate, 0.1 mM spermine, 5% 2-methyl-2,4-pentanediol (MPD); equilibrated against 20% MPD reservoir