5YPN

Crystal structure of NDM-1 bound to hydrolyzed meropenem representing an EI2 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17B1
Synchrotron site	SSRF
Beamline	BL17B1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97772
Spacegroup name	P 21 21 21
Unit cell lengths	68.730, 73.510, 76.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.978 - 2.120
R-factor	0.2074
Rwork	0.204
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rl0
RMSD bond length	0.028
RMSD bond angle	0.995
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.980	2.180
High resolution limit [Å]	2.120	2.120
Number of reflections	42452
<I/σ(I)>	10.66	2.18
Completeness [%]	99.8	99.8
Redundancy	3.85	3.52

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	28% (w/v) PEG 3350, 0.1M Bis-Tris, pH 5.8, 0.2M ammonium sulfate