8TH9

Structure of mammalian NEIL2 from Monodelphis domestica in complex with THF-containing DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-01
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9794
Spacegroup name	I 41 2 2
Unit cell lengths	121.430, 121.430, 117.695
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.400 - 2.080
R-factor	0.2244
Rwork	0.222
R-free	0.24420
Structure solution method	MIRAS
RMSD bond length	0.009
RMSD bond angle	1.190
Data reduction software	MOSFLM (7.3.0)
Data scaling software	Aimless (0.7.3)
Phasing software	SHARP (3.10.9)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.140
High resolution limit [Å]	2.080	2.080
Rmeas	0.136	2.820
Rpim	0.029	0.810
Number of reflections	50479	4515
<I/σ(I)>	12.4	1.3
Completeness [%]	100.0
Redundancy	21.6
CC(1/2)	0.997	0.522

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	297	50 mM BisTris, 18% PEG 3350, 5% DMSO, 1 mM TCEP, 50 mM sodium acetate. Cryoprotection by increasing to 20% PEG 3350 and 12% DMSO. Complex (90 micromolar protein + 135 micromolar DNA) mixed 1:1 with reservoir solution