6D1F

Crystal structure of NDM-1 complexed with compound 8

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	41.510, 60.100, 41.750
Unit cell angles	90.00, 97.97, 90.00

Refinement procedure

Resolution	27.320 - 1.150
R-factor	0.1469
Rwork	0.145
R-free	0.17910
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 (2.7.16)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.840	27.840	1.210
High resolution limit [Å]	1.150	3.640	1.150
Rmerge	0.079	0.041	0.533
Rmeas	0.093	0.053	0.048
Rpim	0.048	0.027	0.025
Number of reflections	72080	2347	10516
<I/σ(I)>	8.6
Completeness [%]	100.0	99.7	99.9
Redundancy	3.6	3.8	3.4
CC(1/2)	0.997	0.995	0.664

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