6RZS

Structure of IMP-13 metallo-beta-lactamase complexed with hydrolysed ertapenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-11
Detector	DECTRIS PILATUS 2M-F
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	54.688, 48.105, 92.574
Unit cell angles	90.00, 105.73, 90.00

Refinement procedure

Resolution	18.820 - 2.200
R-factor	0.2017
Rwork	0.200
R-free	0.23790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r78
RMSD bond length	0.009
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	18.820	18.820	2.260
High resolution limit [Å]	2.200	9.060	2.200
Rmerge	0.151	0.054	1.002
Total number of observations	77735	1044	6185
Number of reflections	23338	326	1938
<I/σ(I)>	6.6	16.5	1.9
Completeness [%]	97.8	88.9	94.7
Redundancy	3.3	3.2	3.2
CC(1/2)	0.986	0.995	0.397

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M tri-Sodium acetate pH 5.6, 0.2 M Ammonium acetate, 30% PEG 4000