6SP7

Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with Taniborbactam (VNRX-5133)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	102.910, 79.040, 67.490
Unit cell angles	90.00, 130.50, 90.00

Refinement procedure

Resolution	28.920 - 1.800
R-factor	0.1919
Rwork	0.189
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ko3
RMSD bond length	0.018
RMSD bond angle	2.067
Data reduction software	MOSFLM (7.1.1)
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]	55.609	28.925	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge		0.044	0.383
Rmeas	0.114	0.068	0.546
Rpim	0.064	0.038	0.308
Total number of observations	110379	3606	15734
Number of reflections	36880	1225	5292
<I/σ(I)>	7.4	14.9	2.2
Completeness [%]	96.9	98	96
Redundancy	3	2.9	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M cacodilate (pH 6.5), 5 mM DTT , 0.2 M Na-acetate, 26% PEG 8000