7UT5

Acinetobacter baumannii dihydroorotate dehydrogenase bound with inhibitor DSM186

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-04-24
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97919
Spacegroup name	P 1 21 1
Unit cell lengths	45.530, 89.770, 84.417
Unit cell angles	90.00, 90.04, 90.00

Refinement procedure

Resolution	28.200 - 1.400
R-factor	0.1656
Rwork	0.166
R-free	0.17420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3i65
RMSD bond length	0.009
RMSD bond angle	0.986
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.200	1.420
High resolution limit [Å]	1.400	1.400
Rpim	0.021
Number of reflections	133545	5470
<I/σ(I)>	32.4
Completeness [%]	98.1	81.8
Redundancy	4.8
CC(1/2)		0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.085 M Hepes pH7.5, 8.5% 2-propanol, 17% PEG4000, 15% Glycerol