6LJ0

Crystal structure of NDM-1 in complex with D-captopril derivative wss02122

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	41.818, 60.060, 42.169
Unit cell angles	90.00, 98.06, 90.00

Refinement procedure

Resolution	50.000 - 1.200
R-factor	0.1538
Rwork	0.153
R-free	0.17380
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_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.240
High resolution limit [Å]	1.200	2.590	1.200
Rmerge	0.040	0.026	0.747
Rmeas	0.043	0.028	0.815
Rpim	0.017	0.011	0.321
Number of reflections	63815	6540	6396
<I/σ(I)>	12.7
Completeness [%]	98.5	98.8	99.1
Redundancy	6.5	6.8	6.4
CC(1/2)		0.997	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	0.1M Bis-Tris pH5.5, 15% PEG3350, 20mM L-proline