6LWM

Crystal structure of human NEIL1(K242) bound to duplex DNA containing 2'-fluoro-2'-deoxy-5,6-dihydrouridine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-03
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.693, 109.246, 170.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.450 - 2.670
R-factor	0.2075
Rwork	0.205
R-free	0.25820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.010
RMSD bond angle	1.638
Data reduction software	HKL-2000
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	2.720
High resolution limit [Å]	2.670	7.240	2.670
Rmerge	0.082	0.037	0.992
Rmeas	0.092	0.042	1.103
Rpim	0.041	0.019	0.478
Total number of observations	198604
Number of reflections	39614	2032	1953
<I/σ(I)>	11.4
Completeness [%]	99.3	93.3	100
Redundancy	5	4.6	5.2
CC(1/2)		0.997	0.693

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