8CG9

Crystal structure of human DNA cross-link repair 1A in complex with a cyclic N-hydroxyurea inhibitor

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	2020-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	51.522, 57.148, 113.903
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.080 - 1.680
R-factor	0.2233
Rwork	0.223
R-free	0.23130
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.638
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]	57.190	1.720
High resolution limit [Å]	1.680	1.680
Rmerge	0.173	8.043
Rpim		1.664
Number of reflections	39243	2843
<I/σ(I)>	13.6	1.4
Completeness [%]	100.0
Redundancy	25.4
CC(1/2)	0.999	0.708

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		280	30% PEG 1000, 0.1M MIB buffer