6D3G

PER-2 class A extended-spectrum beta-lactamase crystal structure in complex with avibactam at 2.4 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-11
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.980100
Spacegroup name	P 21 21 21
Unit cell lengths	84.160, 85.840, 161.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.170 - 2.398
R-factor	0.2083
Rwork	0.206
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4d2o
RMSD bond length	0.013
RMSD bond angle	1.559
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.12-2829)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.170	2.540
High resolution limit [Å]	2.398	2.400
Rmerge	0.085	0.900
Rmeas	0.092	1.000
Number of reflections	46410	7289
<I/σ(I)>	13.73	1.64
Completeness [%]	99.8	98.8
Redundancy	6.65	6.65
CC(1/2)	0.999	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	20% PEG 6000, 0.05 M imidazole pH=8.0