5NZY

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

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	2017-04-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.975
Spacegroup name	P 21 21 21
Unit cell lengths	51.122, 55.830, 112.743
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.031 - 1.551
R-factor	0.2078
Rwork	0.206
R-free	0.24560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ago
RMSD bond length	0.004
RMSD bond angle	0.751
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	112.700	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.075	1.350
Rpim	0.049	0.684
Number of reflections	47632	3452
<I/σ(I)>	8.8	0.9
Completeness [%]	100.0	100
Redundancy	6.1	5.9
CC(1/2)	0.998	0.533

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