6O3R

Crystal Structure of NDM-1 D199N with Compound 7

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	2018-12-12
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	41.663, 60.219, 42.504
Unit cell angles	90.00, 97.98, 90.00

Refinement procedure

Resolution	21.848 - 1.300
R-factor	0.1542
Rwork	0.153
R-free	0.18070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tzf
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.320
High resolution limit [Å]	1.300	3.530	1.300
Rmerge	0.043	0.023	0.269
Rmeas	0.050	0.028	0.328
Rpim	0.026	0.015	0.184
Total number of observations	188121
Number of reflections	51215	2582	2520
<I/σ(I)>	11.9
Completeness [%]	99.9	98.1	99.8
Redundancy	3.7	3.6	3
CC(1/2)		0.998	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	0.05 M Potassium Phosphate (Di Basic), 0.01 M Calcium Chloride, 25%(w/v) PEG-8000