6LJ8

Crystal structure of NDM-1 in complex with D-captopril derivative wss04134

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	2019-12-01
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	41.451, 59.861, 41.956
Unit cell angles	90.00, 98.05, 90.00

Refinement procedure

Resolution	31.500 - 1.400
R-factor	0.144
Rwork	0.143
R-free	0.16720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xp6
RMSD bond length	0.007
RMSD bond angle	1.501
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.400	3.020	1.400
Rmerge	0.060	0.056	0.177
Rmeas	0.065	0.061	0.198
Rpim	0.025	0.024	0.088
Total number of observations	252345
Number of reflections	39834	4041	3935
<I/σ(I)>	26.3
Completeness [%]	99.9	99.2	99.9
Redundancy	6.3	6.6	4.8
CC(1/2)		0.996	0.963

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