8GPD

Crystal structure of NDM-1 at pH5.5 (Succinate) in complex with hydrolyzed penicillin V

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	39.140, 79.050, 134.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.080 - 1.400
R-factor	0.1258
Rwork	0.124
R-free	0.15990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rl2
RMSD bond length	0.009
RMSD bond angle	1.131
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX (1.19.1_4122)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.080	1.420
High resolution limit [Å]	1.400	1.400
Number of reflections	79892	17119
<I/σ(I)>	16.32
Completeness [%]	96.2
Redundancy	10.2
CC(1/2)	0.997	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.1M Succinate pH5.5, 32%PEG3350