9I3G

X-ray structure of the drug binding domain of AlbA in complex with the KMR-04-154 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 EIGER X 9M
Wavelength(s)	0.87313
Spacegroup name	C 1 2 1
Unit cell lengths	184.334, 118.639, 56.973
Unit cell angles	90.00, 92.85, 90.00

Refinement procedure

Resolution	92.050 - 2.383
R-factor	0.2039
Rwork	0.202
R-free	0.23290
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.726	2.424
High resolution limit [Å]	2.383	2.383
Rmerge	0.102	2.165
Rpim	0.086	1.674
Number of reflections	48840	2381
<I/σ(I)>	6.4	0.5
Completeness [%]	100.0
Redundancy	3.5
CC(1/2)	0.997	0.371

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.7M Ammonium sulphate