6LWH

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

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	2017-03-28
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.593, 109.014, 168.053
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.410 - 2.780
R-factor	0.2025
Rwork	0.200
R-free	0.24220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.009
RMSD bond angle	1.627
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	2.830
High resolution limit [Å]	2.780	7.540	2.780
Rmerge	0.089	0.040	0.629
Rmeas	0.097	0.044	0.680
Rpim	0.037	0.018	0.257
Total number of observations	231216
Number of reflections	34947	1917	1727
<I/σ(I)>	4.2
Completeness [%]	99.9	99.6	100
Redundancy	6.6	6.1	6.8
CC(1/2)		0.996	0.869

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