6XBE

Structure of NDM-1 in complex with macrocycle inhibitor NDM1i-1F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-23
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	P 1
Unit cell lengths	42.699, 74.551, 77.310
Unit cell angles	96.52, 103.11, 106.24

Refinement procedure

Resolution	46.760 - 1.800
R-factor	0.1867
Rwork	0.185
R-free	0.22280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4exs
RMSD bond length	0.007
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.760	46.720	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.058	0.029	0.876
Rmeas	0.079	0.039	1.217
Rpim	0.052	0.026	0.842
Total number of observations		1216	3653
Number of reflections	72645	615	2380
<I/σ(I)>	6.7	22.7	0.7
Completeness [%]	89.5	93.5	49.4
Redundancy	1.9	2	1.5
CC(1/2)	0.997	0.996	0.542

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% (w/v) PEG 2000 monomethyl ether, 0.1M MES, pH 6.5 and 200mM NaCl