5ZGY

Crystal structure of NDM-1 at pH7.5 (Bis-Tris) 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	41.430, 59.937, 41.671
Unit cell angles	90.00, 98.38, 90.00

Refinement procedure

Resolution	41.230 - 0.950
R-factor	0.1324
Rwork	0.132
R-free	0.14040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.007
RMSD bond angle	1.219
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	0.980
High resolution limit [Å]	0.950	2.051	0.950
Rmerge	0.102	0.086	0.297
Total number of observations	800298
Number of reflections	126111	12590	12012
<I/σ(I)>	11.1
Completeness [%]	99.3	97.6	95
Redundancy	6.3	5.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	0.1M Bis-Tris pH7.5, 25% PEG 3350