6NY7

Crystal Structure of NDM-1 D199N with Compound 16

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	2018-10-25
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	41.571, 59.774, 42.531
Unit cell angles	90.00, 97.88, 90.00

Refinement procedure

Resolution	25.070 - 1.400
R-factor	0.1459
Rwork	0.144
R-free	0.17490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tzf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.053	0.033	0.554
Rmeas	0.062	0.038	0.687
Rpim	0.032	0.020	0.400
Total number of observations	145939
Number of reflections	40507	2072	2004
<I/σ(I)>	12.6
Completeness [%]	99.5	98.7	98.1
Redundancy	3.6	3.6	2.8
CC(1/2)		0.998	0.625

Crystallization Conditions

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