6LWB

Crystal structure of human NEIL1(P2G, E3Q, R242) bound to duplex DNA containing 5-hydroxyuracil (5-OHU)

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	2015-11-04
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.807, 109.236, 169.402
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.340 - 2.550
R-factor	0.2117
Rwork	0.210
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.010
RMSD bond angle	1.542
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]	2.550	6.920	2.550
Rmerge	0.086	0.035	0.991
Rmeas	0.093	0.038	1.069
Rpim	0.034	0.015	0.398
Total number of observations	324137
Number of reflections	45145	2377	2208
<I/σ(I)>	12.3
Completeness [%]	99.8	96.4	100
Redundancy	7.2	6.7	7.1
CC(1/2)		0.999	0.788

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