6D1D

Crystal structure of NDM-1 complexed with compound 6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-27
Detector	ADSC QUANTUM 210
Wavelength(s)	0.979193
Spacegroup name	P 1 21 1
Unit cell lengths	41.560, 60.290, 41.980
Unit cell angles	90.00, 98.02, 90.00

Refinement procedure

Resolution	24.319 - 1.400
R-factor	0.1364
Rwork	0.135
R-free	0.16120
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 (2.8.1)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.220	34.220	1.480
High resolution limit [Å]	1.400	4.430	1.400
Rmerge	0.047	0.027	0.213
Rmeas	0.057	0.041	0.034
Rpim	0.032	0.023	0.020
Number of reflections	37707	1279	5119
<I/σ(I)>	12.7
Completeness [%]	93.5	96.5	87.4
Redundancy	3	2.9	2.6
CC(1/2)	0.998	0.998	0.918

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