5ITX

Crystal Structure of Human NEIL1(P2G R242K) bound to duplex DNA containing Thymine Glycol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-01
Detector	MAR CCD 130 mm
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	73.991, 109.378, 170.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.140 - 2.650
R-factor	0.19431
Rwork	0.192
R-free	0.23544
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tdh
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	92.140	2.700
High resolution limit [Å]	2.650	2.650
Rmerge	0.087
Number of reflections	38781
<I/σ(I)>	22.36
Completeness [%]	99.3
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	277	0.1 M cacodylic acid (pH 7.0), 0.1 M NaCl, 0.05 M MgCl2 and 24% (w/v) PEG 8000