8C8B

Crystal structure of human DNA cross-link repair 1A in complex with hydroxamic acid inhibitor (compound 48).

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	51.690, 57.250, 113.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.350 - 1.460
R-factor	0.1958
Rwork	0.195
R-free	0.21720
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.726
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]	51.120	1.500
High resolution limit [Å]	1.460	1.460
Rmerge	0.059	3.108
Rpim	0.018	0.915
Number of reflections	57993	4073
<I/σ(I)>	19.4	0.8
Completeness [%]	98.0	94.8
Redundancy	13.6
CC(1/2)	1.000	0.356

Crystallization Conditions

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