6MDU

Crystal structure of NDM-1 with compound 7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	190
Detector technology	CCD
Collection date	2016-05-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	41.680, 58.870, 42.030
Unit cell angles	90.00, 98.17, 90.00

Refinement procedure

Resolution	33.786 - 1.150
R-factor	0.1684
Rwork	0.167
R-free	0.19570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tzf
Data reduction software	MOSFLM
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]	33.980	33.980	1.210
High resolution limit [Å]	1.150	3.640	1.150
Rmerge	0.061	0.024	0.423
Rmeas	0.078	0.036	0.031
Rpim	0.047	0.022	0.019
Total number of observations	172082	5468	24973
Number of reflections	69492	2221	9987
<I/σ(I)>	7.4	17.6	2
Completeness [%]	97.6	95.5	96.7
Redundancy	2.5	2.5	2.5
CC(1/2)	0.998	0.999	0.793

Crystallization Conditions

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