6LWQ

Crystal structure of human NEIL1(R242) bound to duplex DNA containing a C:T mismatch

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	2014-12-02
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	74.075, 109.230, 171.985
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.030 - 2.890
R-factor	0.2394
Rwork	0.237
R-free	0.28280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.010
RMSD bond angle	1.640
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	2.930
High resolution limit [Å]	2.880	7.810	2.880
Rmerge	0.109	0.033	0.990
Rmeas	0.118	0.037
Rpim	0.056	0.017	0.498
Total number of observations	140672
Number of reflections	31227	1605	1532
<I/σ(I)>	9
Completeness [%]	97.7	91.4	97
Redundancy	4.5	4.2	4.6
CC(1/2)		0.998	0.490

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