6LWL

Crystal structure of human NEIL1(R242) 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	2015-12-22
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.772, 108.653, 170.583
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.080 - 2.550
R-factor	0.2113
Rwork	0.209
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.010
RMSD bond angle	1.583
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	2.590
High resolution limit [Å]	2.540	6.920	2.550
Rmerge	0.084	0.045	0.967
Rmeas	0.093	0.049	1.055
Rpim	0.037	0.020	0.416
Number of reflections	45933	2428	2256
<I/σ(I)>	10.2
Completeness [%]	99.8	96.7	100
Redundancy	6.1	5.6	6.3
CC(1/2)		0.997	0.707

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