6SP6

Ultra-high Resolution Crystal Structure of the CTX-M-15 Extended-Spectrum beta-Lactamase in Complex with Taniborbactam (VNRX-5133)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-26
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.966
Spacegroup name	P 21 21 21
Unit cell lengths	44.558, 45.719, 117.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.610 - 1.100
R-factor	0.1026
Rwork	0.102
R-free	0.12080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4hbt
RMSD bond length	0.025
RMSD bond angle	2.160
Data reduction software	MOSFLM (7.1.2)
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP (11.2.08)
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	58.610	13.528	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge		0.053	0.304
Rmeas	0.083	0.058	0.337
Rpim	0.035	0.023	0.144
Total number of observations	511886	19782	72465
Number of reflections	96837	3297	13755
<I/σ(I)>	11.6	31.7	4.8
Completeness [%]	98.9	98.1	97.5
Redundancy	5.3	6	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1M Tris-HCl, 2.2-2.4M ammonium sulfate