8RKY

X-ray structure of the drug binding domain of AlbA in complex with the KMR-14-14 compound of the pyrrolobenzodiazepines class

This is a non-PDB format compatible entry.

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	2023-06-14
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.87313
Spacegroup name	C 1 2 1
Unit cell lengths	182.631, 118.950, 57.702
Unit cell angles	90.00, 92.07, 90.00

Refinement procedure

Resolution	49.490 - 2.170
Rwork	0.208
R-free	0.23370
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.273
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.490	2.250
High resolution limit [Å]	2.170	2.170
Rmerge	0.055	1.435
Rpim	0.030	0.764
Number of reflections	64940	6345
<I/σ(I)>	12.3	0.9
Completeness [%]	99.8	100
Redundancy	4.2	4.4
CC(1/2)	0.999	0.365

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.2M Ammonium sulphate