5NZX

Crystal structure of DNA cross-link repair protein 1A in complex with Ceftriaxone (alternative site)

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	2017-01-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	51.450, 56.550, 113.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.860 - 1.470
R-factor	0.16964
Rwork	0.168
R-free	0.20666
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5aho
RMSD bond length	0.008
RMSD bond angle	1.346
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.430	1.460
High resolution limit [Å]	1.420	1.420
Rmerge	0.036	0.985
Rpim	0.023	0.787
Number of reflections	61686	3618
<I/σ(I)>	17.6	1.1
Completeness [%]	97.5	78.8
Redundancy	5.8	3.4
CC(1/2)	1.000	0.512

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	278	30 % PEG 1000, 0.1 M MIB buffer pH 6.0