6LIP

Crystal structure of NDM-1 in complex with D-captopril derivative wss0218

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2017-01-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97914
Spacegroup name	P 1 21 1
Unit cell lengths	41.732, 59.908, 42.295
Unit cell angles	90.00, 97.37, 90.00

Refinement procedure

Resolution	27.930 - 0.980
R-factor	0.1261
Rwork	0.125
R-free	0.14430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5xp6
RMSD bond length	0.008
RMSD bond angle	1.445
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.020
High resolution limit [Å]	0.980	2.110	0.980
Rmerge	0.066	0.062	0.603
Rmeas	0.071	0.067	0.665
Rpim	0.026	0.025	0.275
Total number of observations	819276
Number of reflections	113420	11828	9544
<I/σ(I)>	14.1
Completeness [%]	96.0	98.7	81
Redundancy	7.2	7.5	5.6
CC(1/2)		0.990	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