6D1A

Crystal structure of NDM-1 complexed with compound 1

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	41.780, 59.860, 42.020
Unit cell angles	90.00, 97.78, 90.00

Refinement procedure

Resolution	27.920 - 1.250
R-factor	0.1488
Rwork	0.147
R-free	0.18100
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]	27.920	27.920	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge	0.072	0.040	0.944
Rmeas	0.084	0.044	0.047
Rpim	0.043	0.022	0.024
Number of reflections	56079	1848	8056
<I/σ(I)>	8.5
Completeness [%]	98.8	99.7	97.4
Redundancy	3.8	3.8	3.7
CC(1/2)	0.997	0.994	0.381

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