5L2F

High Resolution Structure of Acinetobacter baumannii beta-lactamase OXA-51 I129L/K83D bound to 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	2015-12-11
Detector	RAYONIX MX-225
Wavelength(s)	0.9787
Spacegroup name	P 21 21 21
Unit cell lengths	88.367, 92.149, 170.355
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.770
R-factor	0.17549
Rwork	0.175
R-free	0.19174
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4DZX
RMSD bond length	0.006
RMSD bond angle	1.102
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.072	0.764
Number of reflections	136010
<I/σ(I)>	17.6
Completeness [%]	99.7	99.3
Redundancy	4	3.9
CC(1/2)		0.634

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	0.17M NH4SO4, 0.085M Na cacodylate trihydrate pH6.5, 25.5% PEG 8000, 15% glycerol