6LWA

Crystal structure of human NEIL1(P2G, E3Q, K242) 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	2015-11-15
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.559, 109.771, 169.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.580 - 2.760
R-factor	0.2095
Rwork	0.207
R-free	0.24590
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	2.800
High resolution limit [Å]	2.750	7.460	2.750
Rmerge	0.138	0.087	0.780
Rmeas	0.151	0.097	0.855
Rpim	0.060	0.040	0.347
Total number of observations	230400
Number of reflections	35964	1968	1795
<I/σ(I)>	5.2
Completeness [%]	100.0	99.8	100
Redundancy	6.4	5.8	6
CC(1/2)		0.991	0.837

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