8FTJ

Crystal structure of human NEIL1 (P2G (242K) C(delta)100) glycosylase bound to DNA duplex containing urea

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2021-06-08
Detector	RAYONIX MX-300
Wavelength(s)	0.97856
Spacegroup name	P 41 2 2
Unit cell lengths	83.662, 83.662, 130.442
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.830 - 2.300
R-factor	0.2029
Rwork	0.201
R-free	0.24340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	HKL-2000 (v721.2)
Data scaling software	HKL-2000 (v721.2)
Phasing software	PHASER (1.20)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.230	1.510
Rpim	0.060	0.410
Number of reflections	21210	1025
<I/σ(I)>	16.1	1.94
Completeness [%]	99.3	98.7
Redundancy	15.5	14.6
CC(1/2)	0.980	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		287	0.01 M magnesium sulfate and 1.8 M lithium sulfate, 0.05 M sodium cacodylate, pH 6.0