8I8F

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	39.114, 78.847, 133.534
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.770 - 1.890
R-factor	0.1529
Rwork	0.151
R-free	0.18950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.946
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX (1.19.1_4122)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.770	1.930
High resolution limit [Å]	1.890	1.900
Rmeas	0.121
Number of reflections	33742	2305
<I/σ(I)>	22.92
Completeness [%]	98.9
Redundancy	12.5
CC(1/2)	0.997	0.937

Crystallization Conditions

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