8C8S

Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 21).

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.976
Spacegroup name	P 21 21 21
Unit cell lengths	51.684, 57.321, 113.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.370 - 1.800
R-factor	0.2138
Rwork	0.212
R-free	0.24630
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	0.826
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.320	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.143	2.785
Number of reflections	32141	1897
<I/σ(I)>	10.5	1.1
Completeness [%]	100.0
Redundancy	13.5
CC(1/2)	0.998	0.462

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	30% PEG 1000, 0.1M MIB buffer