6LWJ

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

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	2015-11-16
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.968, 108.939, 168.315
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.540 - 2.830
R-factor	0.2018
Rwork	0.200
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.010
RMSD bond angle	1.658
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	2.870
High resolution limit [Å]	2.820	7.650	2.820
Rmerge	0.104	0.055	0.720
Rmeas	0.113	0.061	0.787
Rpim	0.045	0.025	0.313
Total number of observations	210859
Number of reflections	33126	1812	1616
<I/σ(I)>	5.5
Completeness [%]	99.9	99.7	100
Redundancy	6.4	5.9	6.2
CC(1/2)		0.997	0.814

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