6LWR

Crystal structure of human NEIL1(K242) bound to duplex DNA containing a cleaved C:T mismatch

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 2
Unit cell lengths	88.992, 143.573, 71.165
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.540 - 2.900
R-factor	0.2103
Rwork	0.208
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ity
RMSD bond length	0.009
RMSD bond angle	1.623
Data reduction software	HKL-3000
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	2.940
High resolution limit [Å]	2.890	7.840	2.890
Rmerge	0.106	0.055	0.902
Rmeas	0.113	0.059	0.961
Rpim	0.039	0.021	0.326
Total number of observations	173023
Number of reflections	20947	1168	1027
<I/σ(I)>	6.8
Completeness [%]	100.0	99.6	100
Redundancy	8.3	7	8.4
CC(1/2)		0.997	0.868

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