8CEW

Crystal structure of human DNA cross-link repair 1A in complex with N-hydroxyimide inhibitor H1

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	2020-02-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	51.590, 56.500, 113.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.130 - 1.530
R-factor	0.1988
Rwork	0.198
R-free	0.22360
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.629
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]	36.130	1.570
High resolution limit [Å]	1.530	1.530
Rmerge	0.090	0.985
Rpim	0.039
Number of reflections	51062	3716
<I/σ(I)>	9.8	1.3
Completeness [%]	99.9	99.7
Redundancy	6
CC(1/2)	0.996	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	30% PEG 1000, 0.1M MIB buffer