5XP6

native structure of NDM-1 crystallized at pH5.5

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	41.425, 59.807, 42.098
Unit cell angles	90.00, 97.78, 90.00

Refinement procedure

Resolution	41.710 - 0.950
R-factor	0.1272
Rwork	0.127
R-free	0.13670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.006
RMSD bond angle	1.216
Data reduction software	HKL-2000
Data scaling software	HKL-2000
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	2.050	0.950
Rmerge	0.094	0.080	0.198
Number of reflections	127274
<I/σ(I)>	12.3
Completeness [%]	99.5	99	96.3
Redundancy	6.9	6.4	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1M Succinic acid at pH 5.5, 15%(w/v) PEG3350 and 20mM L-proline