7DOO

Crystal Structure of PenA beta-Lactamase-Avibactam Complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-02
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0000
Spacegroup name	C 1 2 1
Unit cell lengths	120.108, 69.425, 84.632
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.1654
Rwork	0.164
R-free	0.19850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3w4q
RMSD bond length	0.006
RMSD bond angle	1.081
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.089	0.701
Number of reflections	89867	4422
<I/σ(I)>	14.38	2.28
Completeness [%]	98.0	96
Redundancy	4.23	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	294	20% PEG8000, 0.1M HEPES, 0.2M Sodium Chloride, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 294K