5ZH1

Crystal structure of NDM-1 at pH7.5 (Imidazole) with 2 molecules per asymmetric unit

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.93924
Spacegroup name	P 1 21 1
Unit cell lengths	40.540, 73.619, 66.055
Unit cell angles	90.00, 97.88, 90.00

Refinement procedure

Resolution	32.750 - 1.050
R-factor	0.1277
Rwork	0.127
R-free	0.14650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.007
RMSD bond angle	1.247
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.090
High resolution limit [Å]	1.050	2.260	1.050
Rmerge	0.065	0.044	0.495
Total number of observations	1268191
Number of reflections	168917	17325	16230
<I/σ(I)>	10.1
Completeness [%]	94.8	96	91.7
Redundancy	7.5	7.5	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1M imidazole pH7.5, 20% PEG 3350