6LJ2

Crystal structure of NDM-1 in complex with heterodimer of D-captopril derivative wss02127 stereoisomer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97891
Spacegroup name	P 1 21 1
Unit cell lengths	41.799, 60.296, 42.426
Unit cell angles	90.00, 98.07, 90.00

Refinement procedure

Resolution	50.000 - 1.350
R-factor	0.1535
Rwork	0.152
R-free	0.18850
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	1.400
High resolution limit [Å]	1.350	2.910	1.350
Rmerge	0.046	0.016	0.746
Rmeas	0.050	0.017	0.814
Rpim	0.019	0.007	0.321
Number of reflections	43712	4355	4363
<I/σ(I)>	11.1
Completeness [%]	95.5	93.3	96.1
Redundancy	6.3	6.5	6.3
CC(1/2)		0.996	0.791

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