8SQ8

X-ray crystal structure of Acinetobacter baumanii beta-lactamase variant OXA-109 in complex with doripenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-30
Detector	RAYONIX MX-300
Wavelength(s)	0.9787
Spacegroup name	P 31 1 2
Unit cell lengths	70.249, 70.249, 449.106
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.940 - 2.270
R-factor	0.2325
Rwork	0.211
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.679
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.310
High resolution limit [Å]	2.270	2.270
Number of reflections	59493	2881
<I/σ(I)>	29.81	2
Completeness [%]	99.6	99.95
Redundancy	7.2	7.9
CC(1/2)	1.000	0.666

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	0.09 M HEPES, pH 7.5, 1.26 M Sodium Citrate, 10% v/v glycerol