6V1M

Structure of NDM-1 bound to QPX7728 at 1.05 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	41.400, 60.240, 42.060
Unit cell angles	90.00, 98.46, 90.00

Refinement procedure

Resolution	24.260 - 1.050
R-factor	0.1418
Rwork	0.141
R-free	0.15780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tzf
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.0)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.980	1.070
High resolution limit [Å]	1.050	1.050
Rmerge	0.052	0.283
Total number of observations		14480
Number of reflections	94249	4572
<I/σ(I)>	14.2	3.9
Completeness [%]	99.1	96.6
Redundancy	3.6	3.2
CC(1/2)	0.997	0.921

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