5NZW

Crystal structure of DNA cross-link repair protein 1A in complex with ceftriaxone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.972
Spacegroup name	P 21 21 21
Unit cell lengths	51.356, 58.495, 112.538
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.500 - 2.700
R-factor	0.23056
Rwork	0.226
R-free	0.31504
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5aho
RMSD bond length	0.010
RMSD bond angle	1.453
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]	40.500	2.830
High resolution limit [Å]	2.700	2.700
Rmerge	0.100	1.700
Rpim		0.785
Number of reflections	9762	1255
<I/σ(I)>	10.1	1.3
Completeness [%]	99.6	99.9
Redundancy	6.2	6.7
CC(1/2)	0.999	0.460

Crystallization Conditions

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