9U9C

Crystal structure of NDM-1 in complex with hydrolyzed amoxicillin

This is a non-PDB format compatible entry.

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	2023-01-07
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	39.210, 79.330, 134.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.030 - 1.250
R-factor	0.1518
Rwork	0.151
R-free	0.16960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.280
High resolution limit [Å]	1.250	1.250
Number of reflections	1429698	8576
<I/σ(I)>	15.44	2.22
Completeness [%]	100.0
Redundancy	12.23
CC(1/2)	0.999	0.765

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Succinate pH 5.5, 30% PEG3350