6D1E

Crystal structure of NDM-1 complexed with compound 7

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	41.600, 60.160, 41.900
Unit cell angles	90.00, 98.07, 90.00

Refinement procedure

Resolution	27.920 - 1.150
R-factor	0.1444
Rwork	0.143
R-free	0.17290
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]	27.920	27.920	1.210
High resolution limit [Å]	1.150	3.640	1.150
Rmerge	0.057	0.045	0.331
Rmeas	0.067	0.040	0.053
Rpim	0.034	0.020	0.027
Number of reflections	72552	2367	10577
<I/σ(I)>	11.1
Completeness [%]	100.0	99.8	100
Redundancy	3.7	3.8	3.4
CC(1/2)	0.996	0.989	0.865

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