6ZYQ

Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine D-syn-1b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-04
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97629
Spacegroup name	P 21 21 21
Unit cell lengths	70.180, 73.840, 77.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.720 - 1.700
R-factor	0.1785
Rwork	0.177
R-free	0.19760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rmf
RMSD bond length	0.009
RMSD bond angle	0.988
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.720	1.740
High resolution limit [Å]	1.700	1.700
Rpim	0.031	0.596
Number of reflections	44786	3076
<I/σ(I)>	13.1	1.2
Completeness [%]	99.5
Redundancy	12.2
CC(1/2)	0.999	0.473

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.1M bis-tris pH 5.8, 32% PEG 3350, 0.15M NH4SO4