6LWF

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

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	2017-01-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	88.604, 142.564, 71.074
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.620 - 2.790
R-factor	0.1884
Rwork	0.186
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.008
RMSD bond angle	1.701
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	2.840
High resolution limit [Å]	2.790	7.560	2.790
Rmerge	0.075	0.040	0.999
Rmeas	0.082	0.044	1.091
Rpim	0.033	0.018	0.433
Total number of observations	140743
Number of reflections	22914	1170	1155
<I/σ(I)>	13.2
Completeness [%]	99.5	91.4	100
Redundancy	6.1	5.4	6.4
CC(1/2)		0.998	0.868

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