6D1I

Crystal structure of NDM-1 complexed with compound 12

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	41.650, 59.940, 41.920
Unit cell angles	90.00, 97.85, 90.00

Refinement procedure

Resolution	29.970 - 1.100
R-factor	0.1406
Rwork	0.139
R-free	0.16430
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]	29.970	29.970	1.160
High resolution limit [Å]	1.100	3.480	1.100
Rmerge	0.061	0.054	0.304
Rmeas	0.072	0.053	0.063
Rpim	0.037	0.027	0.032
Total number of observations	289220
Number of reflections	81483	2678	10991
<I/σ(I)>	10.7
Completeness [%]	98.6	99.8	91.6
Redundancy	3.5	3.8	2.6
CC(1/2)	0.995	0.987	0.870

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