9IBA

Crystal structure of Arr-2 in complex with Rifampicin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-01-27
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96546
Spacegroup name	P 21 21 21
Unit cell lengths	41.260, 42.970, 85.490
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.423 - 1.400
Rwork	0.143
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.662
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.440
High resolution limit [Å]	1.400	1.400
Number of reflections	30653	2251
<I/σ(I)>	12.41	2.12
Completeness [%]	99.6	99.8
Redundancy	5.01	5.12
CC(1/2)	0.998	0.784

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	5 mg/ml, 1 mM inhibitor (7-chloro-2-{4-[(2-hydroxyethyl)(methyl)amino]phenyl}-3,4-dihydroquinazolin-4-one), 1 mM rifampicin, 100 mM MOPS pH 7.5, 20% ethanol, and 2.7 M (NH4)2 SO4.