6D1B

Crystal structure of NDM-1 complexed with compound 2

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	41.760, 59.800, 42.030
Unit cell angles	90.00, 97.98, 90.00

Refinement procedure

Resolution	29.900 - 1.250
R-factor	0.1507
Rwork	0.149
R-free	0.18370
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]	29.900	29.900	1.320
High resolution limit [Å]	1.250	3.950	1.250
Rmerge	0.068	0.045	0.671
Rmeas	0.080	0.040	0.053
Rpim	0.041	0.021	0.028
Number of reflections	56620	1849	8239
<I/σ(I)>	9.1
Completeness [%]	100.0	99.8	99.9
Redundancy	3.7	3.7	3.6
CC(1/2)	0.996	0.989	0.604

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