6IBV

Crystal structure of NDM-1 beta-lactamase in complex with broad spectrum boronic inhibitor cpd 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97
Spacegroup name	P 21 21 21
Unit cell lengths	70.407, 73.824, 77.868
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.670 - 1.400
R-factor	0.21964
Rwork	0.218
R-free	0.25205
RMSD bond length	0.010
RMSD bond angle	1.906
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.630	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.074	0.543
Rpim	0.036	0.298
Number of reflections	80341	3904
<I/σ(I)>	9.94	2.77
Completeness [%]	99.7	99.34
Redundancy	9.1	2.3
CC(1/2)	0.991	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.3 M MgCl2 exahydrate; 0.3 M CaCl2 dihydrate; 25% w/v PEG 3350; 25% w/v MPD; 20% v/v PEG 1000; 0.1 M MES/IMIDAZOLE pH 6.5