6LWP

Crystal structure of human NEIL1(R242, Y244R) 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	2017-05-17
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.938, 109.635, 171.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.170 - 2.640
R-factor	0.2049
Rwork	0.203
R-free	0.23190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.009
RMSD bond angle	1.610
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	2.690
High resolution limit [Å]	2.640	7.160	2.640
Rmerge	0.090	0.041	0.992
Rmeas	0.101	0.046	1.099
Rpim	0.044	0.021	0.468
Total number of observations	210229
Number of reflections	41670	2173	2032
<I/σ(I)>	11
Completeness [%]	99.7	95	100
Redundancy	5	4.5	5.2
CC(1/2)		0.998	0.715

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