6ZYP

Structure of NDM-1 with 2-Mercaptomethyl-thiazolidine L-anti-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	2018-04-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97634
Spacegroup name	P 21 21 21
Unit cell lengths	69.974, 74.178, 77.956
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.620 - 1.400
R-factor	0.1649
Rwork	0.164
R-free	0.18730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6rmf
RMSD bond length	0.008
RMSD bond angle	1.007
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.740	1.420
High resolution limit [Å]	1.400	1.400
Rpim	0.039	0.344
Number of reflections	79630	3694
<I/σ(I)>	11.1	2.4
Completeness [%]	99.0
Redundancy	12.3
CC(1/2)	0.997	0.584

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 (NH4)2SO4