5ITT

Crystal Structure of Human NEIL1 bound to duplex DNA containing THF

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-01
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.864, 108.751, 171.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	81.810 - 2.530
R-factor	0.21352
Rwork	0.210
R-free	0.27788
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tdh
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	91.810	2.630
High resolution limit [Å]	2.530	2.530
Rmerge	0.081
Number of reflections	43613
<I/σ(I)>	19.23
Completeness [%]	99.4
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	288	0.1 M cacodylic acid (pH 7.0), 0.1 M NaCl, 0.05 M MgCl2 and 24% (w/v) PEG 8000