6LWD

Crystal structure of human NEIL1(P2G, E3Q, R242) bound to duplex DNA containing spiroiminodihydantoin (Sp)

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	2017-01-14
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.585, 109.307, 168.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.490 - 2.410
R-factor	0.2132
Rwork	0.211
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.008
RMSD bond angle	1.661
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	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.082	0.039	0.999
Rmeas	0.091	0.044	1.107
Rpim	0.040	0.020	0.471
Total number of observations	284513
Number of reflections	53244	2754	2642
<I/σ(I)>	11.4
Completeness [%]	99.6	94.8	100
Redundancy	5.3	4.9	5.5
CC(1/2)		0.997	0.780

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