6LJ7

Crystal structure of NDM-1 in complex with D-captopril derivative wss05010

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	41.851, 60.158, 42.530
Unit cell angles	90.00, 98.47, 90.00

Refinement procedure

Resolution	24.330 - 1.160
R-factor	0.1424
Rwork	0.141
R-free	0.16090
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	1.200
High resolution limit [Å]	1.160	2.500	1.160
Rmerge	0.063	0.047	0.315
Rmeas	0.069	0.052	0.355
Rpim	0.028	0.022	0.159
Total number of observations	431892
Number of reflections	69433	6714	5800
<I/σ(I)>	14.4
Completeness [%]	96.0	91.2	80.8
Redundancy	6.2	5.6	4.8
CC(1/2)		0.997	0.934

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