6D1K

Crystal structure of NDM-1 complexed with compound 14

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	2016-11-25
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	41.550, 60.110, 41.930
Unit cell angles	90.00, 97.82, 90.00

Refinement procedure

Resolution	27.433 - 1.200
R-factor	0.1574
Rwork	0.156
R-free	0.18430
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 (2.8.1)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.870	27.870	1.260
High resolution limit [Å]	1.200	3.790	1.200
Rmerge	0.080	0.033	0.618
Rmeas	0.095	0.045	0.038
Rpim	0.049	0.023	0.020
Number of reflections	63823	2076	9275
<I/σ(I)>	7.6
Completeness [%]	100.0	99.7	100
Redundancy	3.6	3.7	3.5
CC(1/2)	0.997	0.998	0.640

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