6LJ5

Crystal structure of NDM-1 in complex with D-captopril derivative wss04145

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97894
Spacegroup name	P 1 21 1
Unit cell lengths	41.785, 60.015, 42.321
Unit cell angles	90.00, 98.48, 90.00

Refinement procedure

Resolution	24.390 - 1.260
R-factor	0.1368
Rwork	0.135
R-free	0.16640
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	1.310
High resolution limit [Å]	1.260	2.710	1.260
Rmerge	0.061	0.040	0.795
Rmeas	0.066	0.044	0.865
Rpim	0.026	0.017	0.335
Total number of observations	352156
Number of reflections	53699	5461	5561
<I/σ(I)>	12
Completeness [%]	96.3	96.1	99.5
Redundancy	6.6	6.2	6.6
CC(1/2)		0.999	0.831

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