6D1C

Crystal structure of NDM-1 complexed with compound 3

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	41.680, 59.960, 41.950
Unit cell angles	90.00, 97.90, 90.00

Refinement procedure

Resolution	29.980 - 1.250
R-factor	0.1474
Rwork	0.146
R-free	0.17430
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]	29.980	29.980	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge	0.058	0.034	0.561
Rmeas	0.068	0.034	0.040
Rpim	0.035	0.018	0.021
Number of reflections	56570	1847	8233
<I/σ(I)>	9.4
Completeness [%]	100.0	99.8	100
Redundancy	3.7	3.7	3.6
CC(1/2)	0.997	0.994	0.688

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