6D1J

Crystal structure of NDM-1 complexed with compound 13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	41.530, 60.150, 41.890
Unit cell angles	90.00, 97.64, 90.00

Refinement procedure

Resolution	27.830 - 1.150
R-factor	0.1321
Rwork	0.131
R-free	0.15750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tzf
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.830	27.830	1.210
High resolution limit [Å]	1.150	3.640	1.150
Rmerge	0.064	0.044	0.298
Rmeas	0.074	0.050	0.052
Rpim	0.037	0.025	0.026
Total number of observations	265835
Number of reflections	68035	2337	9525
<I/σ(I)>	12.5
Completeness [%]	94.1	99.1	90.6
Redundancy	3.9	3.8	3.8
CC(1/2)	0.996	0.992	0.877

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	50 mM Potassium phosphate monobasic, 10 mM Calcium chloride, 25% (w/v) PEG8000