8CF0

Crystal structure of human DNA cross-link repair 1A in complex with quinoxalinedione inhibitor H2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	51.313, 56.209, 112.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.480 - 1.760
R-factor	0.2214
Rwork	0.220
R-free	0.25670
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.002
RMSD bond angle	0.542
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	REFMAC
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.480	1.810
High resolution limit [Å]	1.760	1.760
Rmerge	0.113	0.770
Rpim	0.052
Number of reflections	33172	2402
<I/σ(I)>	7.3	1.9
Completeness [%]	99.9
Redundancy	6.3
CC(1/2)	0.994	0.489

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	30% PEG 1000, 0.1M MIB buffer