6D1G

Crystal structure of NDM-1 complexed with compound 9

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	41.500, 60.150, 41.850
Unit cell angles	90.00, 98.10, 90.00

Refinement procedure

Resolution	27.310 - 1.150
R-factor	0.1351
Rwork	0.134
R-free	0.16420
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]	27.310	27.310	1.210
High resolution limit [Å]	1.150	3.640	1.150
Rmerge	0.054	0.039	0.219
Rmeas	0.063	0.046	0.046
Rpim	0.032	0.023	0.023
Number of reflections	67772	2323	9501
<I/σ(I)>	13.6
Completeness [%]	94.0	98.9	90.3
Redundancy	3.9	3.8	3.7
CC(1/2)	0.998	0.997	0.942

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