6TWT

Crystal structure of N-terminally truncated NDM-1 metallo-beta-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.8266
Spacegroup name	P 21 21 21
Unit cell lengths	70.482, 73.980, 77.715
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.580 - 0.950
R-factor	0.1047
Rwork	0.105
R-free	0.11990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3zr9
RMSD bond length	0.008
RMSD bond angle	1.428
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.580	1.010
High resolution limit [Å]	0.950	0.950
Rmeas	0.064	1.592
Number of reflections	253359	40251
<I/σ(I)>	19.33	1.39
Completeness [%]	99.8	98.8
Redundancy	11.4	10.8
CC(1/2)	1.000	0.605

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	MgCl2, CaCl2, imidazole, MES, MPD, PEG 1000, PEG 3350