7JY2

Z-DNA joint X-ray/Neutron

Experimental procedure

Experimental method	LAUE
Source type	SPALLATION SOURCE
Source details	ORNL Spallation Neutron Source BEAMLINE MANDI
Synchrotron site	ORNL Spallation Neutron Source
Beamline	MANDI
Temperature [K]	100
Detector technology	AREA DETECTOR
Collection date	2018-10-24
Detector	ORNL ANGER CAMERA
Wavelength(s)	2.0-6.0
Spacegroup name	P 21 21 21
Unit cell lengths	17.960, 31.150, 44.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.670 - 1.500
Rwork	0.277
R-free	0.30300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qba
RMSD bond length	0.012
RMSD bond angle	1.438
Data reduction software	SAINT
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	14.670	1.550	1.080
High resolution limit [Å]	1.500	1.500	1.000
Number of reflections	3587	307	2407
<I/σ(I)>	13.8
Completeness [%]	84.2	78.52	88.6
Redundancy	5.89	3.85	7.8
CC(1/2)	0.918	0.482	0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	2.5 M (ND4)2SO4, 10 mM magnesium acetate, 50 mM perdeuterated 2-(N-morpholino)ethanesulfonic acid (MES)
1	VAPOR DIFFUSION, SITTING DROP		293	2.5 M (ND4)2SO4, 10 mM magnesium acetate, 50 mM perdeuterated 2-(N-morpholino)ethanesulfonic acid (MES)