9I9R

X-ray structure of the drug binding domain of AlbA in complex with the KMR-04-163 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	184.703, 120.180, 54.696
Unit cell angles	90.00, 91.51, 90.00

Refinement procedure

Resolution	100.720 - 2.580
R-factor	0.1968
Rwork	0.195
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.816
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]	100.720	2.690
High resolution limit [Å]	2.580	2.580
Rmerge	0.080	1.887
Rpim	0.044	1.040
Number of reflections	37561	4524
<I/σ(I)>	10.9	0.7
Completeness [%]	99.7
Redundancy	4.2
CC(1/2)	0.998	0.290

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	1.6 M ammonium sulphate