6OE7

Crystal structure of HMCES cross-linked to DNA abasic site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.978900
Spacegroup name	I 1 2 1
Unit cell lengths	55.509, 51.534, 149.720
Unit cell angles	90.00, 92.72, 90.00

Refinement procedure

Resolution	48.720 - 2.200
R-factor	0.1954
Rwork	0.194
R-free	0.21610
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.008
RMSD bond angle	1.509
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.720	48.720	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.053	0.030	0.861
Rmeas	0.064	0.038	1.023
Rpim	0.035	0.022	0.547
Number of reflections	20951	307	1814
<I/σ(I)>	12.3
Completeness [%]	96.8	91.7	98
Redundancy	3.2	3.1	3.4
CC(1/2)	0.998	0.995	0.818

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	20% PEG3350, 0.1 M potassium chloride, 0.1 M Bis-Tris, 0.05 M magnesium chloride