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Avibactam and class C beta-lactamases: mechanism of inhibition, conservation of binding pocket and implications for resistance

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	200
Detector technology	PIXEL
Collection date	2013-01-08
Detector	PSI PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	44.757, 71.269, 106.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.170 - 1.100
R-factor	0.1658
Rwork	0.165
R-free	0.18660
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.029
RMSD bond angle	2.499
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	106.129	106.129	1.250
High resolution limit [Å]	1.105	3.750	1.190
Rmerge		0.024	0.800
Total number of observations		23073	97889
Number of reflections	124681
<I/σ(I)>	19.4	22	1
Completeness [%]	96.2	99.5	93.5
Redundancy	6.6	6.2	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8		0.1M Tris, 20% PEG 8000, 0.1M K2HSO4, pH 8.0, VAPOR DIFFUSION, HANGING DROP