5WIH

Structure of New Delhi Metallo-Beta-lactamase 12 (NDM-12)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-10-20
Detector	RDI CMOS_8M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	41.619, 58.697, 41.674
Unit cell angles	90.00, 98.64, 90.00

Refinement procedure

Resolution	33.723 - 1.350
R-factor	0.1883
Rwork	0.187
R-free	0.22130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tyf
RMSD bond length	0.009
RMSD bond angle	1.082
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.723	1.400
High resolution limit [Å]	1.350	1.350
Number of reflections	41682	3103
<I/σ(I)>	14.71
Completeness [%]	95.7	72
Redundancy	3.2
CC(1/2)	0.999	0.442

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2M ammonium iodide, 20% polyethylene glycol 3350