6LWC

Crystal structure of human NEIL1(P2G, E3Q, K242) bound to duplex DNA containing spiroiminodihydantoin (Sp)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	88.757, 143.614, 71.251
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.700 - 2.910
R-factor	0.193
Rwork	0.191
R-free	0.24290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.010
RMSD bond angle	1.780
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
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	2.960
High resolution limit [Å]	2.910	7.890	2.910
Rmerge	0.080	0.044	0.960
Rmeas	0.089	0.049	1.052
Rpim	0.037	0.021	0.427
Total number of observations	119078
Number of reflections	20492	1024	1023
<I/σ(I)>	14.2
Completeness [%]	99.3	88.9	100
Redundancy	5.8	4.9	6
CC(1/2)		0.997	0.885

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277.15	0.1 M cacodylic acid (pH 6.5), 0.1 M NaCl, 0.05 M MgCl2 and 18% (w/v) PEG 8000