5ZGI

Crystal structure of NDM-1 at pH6.5 (Succinate) with 1 molecule 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	2012-03-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97930
Spacegroup name	P 1 21 1
Unit cell lengths	41.445, 59.805, 42.132
Unit cell angles	90.00, 97.73, 90.00

Refinement procedure

Resolution	41.750 - 0.980
R-factor	0.1204
Rwork	0.120
R-free	0.13520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.005
RMSD bond angle	1.188
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.020
High resolution limit [Å]	0.980	2.110	0.980
Rmerge	0.095	0.081	0.290
Number of reflections	109068	11693	8609
<I/σ(I)>	12.7
Completeness [%]	93.5	98.8	74.1
Redundancy	7.8	6.7	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	0.1M sodium succinate pH6.5, 40% PEG 3350