6D1H

Crystal structure of NDM-1 complexed with compound 11

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	42.030, 59.990, 41.670
Unit cell angles	90.00, 97.88, 90.00

Refinement procedure

Resolution	27.927 - 1.250
R-factor	0.1475
Rwork	0.146
R-free	0.18040
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]	30.000	29.990	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge	0.085	0.041	0.660
Rmeas	0.099	0.057	0.048
Rpim	0.051	0.029	0.025
Number of reflections	56693	1851	8261
<I/σ(I)>	7.7
Completeness [%]	100.0	99.7	100
Redundancy	3.6	3.7	3.5
CC(1/2)	0.996	0.996	0.536

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