5ZJ1

Crystal structure of NDM-1 in complex with D-captopril derivative CYT-14

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	2013-09-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98000
Spacegroup name	P 1 21 1
Unit cell lengths	41.449, 59.944, 41.964
Unit cell angles	90.00, 98.42, 90.00

Refinement procedure

Resolution	27.936 - 0.960
R-factor	0.132
Rwork	0.131
R-free	0.14990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.005
RMSD bond angle	1.118
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (dev_1992)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	0.990
High resolution limit [Å]	0.960	2.070	0.960
Rmerge	0.068	0.061	0.351
Number of reflections	117982	12507	7812
<I/σ(I)>	21.8
Completeness [%]	95.3	99.5	63.5
Redundancy	5.7	7.6	3.3

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