6OL8

Crystal structure of NDM-12 metallo-beta-lactamase in complex with hydrolyzed ampicillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-29
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.918400
Spacegroup name	P 21 21 21
Unit cell lengths	38.469, 76.449, 130.906
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.650 - 2.100
R-factor	0.17499
Rwork	0.172
R-free	0.22726
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q6x
RMSD bond length	0.014
RMSD bond angle	1.614
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.020	2.230
High resolution limit [Å]	2.100	2.100
Rmerge	0.149	0.800
Rmeas	0.169	0.920
Number of reflections	22766	3544
<I/σ(I)>	7
Completeness [%]	97.6	96.6
Redundancy	4.3	3.9
CC(1/2)	0.990	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	292	0.15M KBr, 30% PEG 2000 MME