6LJ6

Crystal structure of NDM-1 in complex with D-captopril derivative wss05008

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	41.637, 59.765, 42.050
Unit cell angles	90.00, 98.38, 90.00

Refinement procedure

Resolution	27.980 - 1.270
R-factor	0.1432
Rwork	0.142
R-free	0.16590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xp6
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.13)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.320
High resolution limit [Å]	1.270	2.740	1.270
Rmerge	0.064	0.052	0.652
Rmeas	0.070	0.056	0.710
Rpim	0.027	0.022	0.277
Total number of observations	352006
Number of reflections	53925	5488	5339
<I/σ(I)>	10.7
Completeness [%]	100.0	99.8	100
Redundancy	6.5	6.6	6.4
CC(1/2)		0.996	0.864

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	0.1M Bis-Tris pH5.5, 15% PEG 3350, 20mM L-proline