6EFJ

Crystal structure of NDM-1 with compound 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-08-16
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9791
Spacegroup name	P 1 21 1
Unit cell lengths	41.980, 58.770, 41.980
Unit cell angles	90.00, 97.48, 90.00

Refinement procedure

Resolution	33.967 - 1.650
R-factor	0.1798
Rwork	0.176
R-free	0.22160
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 (2.6.0)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.970	33.970	1.740
High resolution limit [Å]	1.650	5.220	1.650
Rmerge	0.101	0.049	0.516
Rmeas	0.119	0.056	0.059
Rpim	0.063	0.029	0.032
Number of reflections	22276	745	2922
<I/σ(I)>	9.2
Completeness [%]	91.5	93.9	82.6
Redundancy	3.5	3.3	3.4
CC(1/2)	0.994	0.995	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.05 M Potassium Phosphate, 0.01 M Calcium Chloride, 25%(w/v) PEG-8000