8C8D

Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 44).

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)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	51.580, 57.010, 113.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.250 - 1.460
R-factor	0.212
Rwork	0.211
R-free	0.23300
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.701
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.580	1.500
High resolution limit [Å]	1.460	1.460
Rmerge	0.067	4.140
Rpim	0.027
Number of reflections	58935	4271
<I/σ(I)>	15.2	0.6
Completeness [%]	100.0
Redundancy	13.4
CC(1/2)	0.999	0.320

Crystallization Conditions

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