6LIZ

Crystal structure of NDM-1 in complex with D-captopril derivative wss02120

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	2018-05-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97891
Spacegroup name	P 1 21 1
Unit cell lengths	41.741, 59.953, 42.264
Unit cell angles	90.00, 98.51, 90.00

Refinement procedure

Resolution	50.000 - 1.050
R-factor	0.172
Rwork	0.171
R-free	0.18700
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	1.090
High resolution limit [Å]	1.050	2.260	1.050
Rmerge	0.039	0.024	0.813
Rmeas	0.042	0.026	0.894
Rpim	0.016	0.010	0.367
Number of reflections	92447	9654	8803
<I/σ(I)>	11.5
Completeness [%]	96.3	98.9	92.1
Redundancy	6.4	6.9	5.3
CC(1/2)		0.996	0.771

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