5ZJ2

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

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	2016-06-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97920
Spacegroup name	P 1 21 1
Unit cell lengths	41.698, 59.892, 42.138
Unit cell angles	90.00, 97.78, 90.00

Refinement procedure

Resolution	27.950 - 1.100
R-factor	0.1368
Rwork	0.136
R-free	0.16160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.008
RMSD bond angle	1.516
Data reduction software	DENZO
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	1.140
High resolution limit [Å]	1.100	2.370	1.100
Rmerge	0.080	0.057	0.671
Rmeas	0.091	0.066	0.761
Rpim	0.042	0.032	0.354
Total number of observations	395792
Number of reflections	82705	8256	8221
<I/σ(I)>	10
Completeness [%]	99.7	97.7	100
Redundancy	4.8	4.7	4.6
CC(1/2)		0.990	0.765

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