8R5T

Crystal structure of NDM-1 in complex with benzobisheterocycle compound 14.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.87
Spacegroup name	P 21 21 21
Unit cell lengths	70.100, 73.768, 77.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.356 - 1.580
R-factor	0.1711
Rwork	0.169
R-free	0.21270
Structure solution method	FOURIER SYNTHESIS
Data reduction software	xia2
Data scaling software	Aimless
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.050	1.610
High resolution limit [Å]	1.580	1.580
Rpim	0.032	0.586
Number of reflections	55898	2738
<I/σ(I)>	13.4	1.6
Completeness [%]	100.0
Redundancy	13.6
CC(1/2)	0.999	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	292	0.1M bis-tris pH 5.8, 32% PEG 3350, 0.15M (NH4)2SO4