6LJ1

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

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	40.795, 59.210, 42.041
Unit cell angles	90.00, 93.41, 90.00

Refinement procedure

Resolution	50.000 - 1.151
R-factor	0.1408
Rwork	0.140
R-free	0.16040
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	1.190
High resolution limit [Å]	1.150	2.480	1.150
Rmerge	0.056	0.026	0.795
Rmeas	0.062	0.028	0.890
Rpim	0.026	0.011	0.388
Total number of observations	362094
Number of reflections	68710	7099	6453
<I/σ(I)>	9.3
Completeness [%]	97.2	98.9	91.6
Redundancy	5.3	5.6	4.3
CC(1/2)		0.996	0.729

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