8HY6

Crystal structure of B1 NDM-1 MBL in complex with 2-amino-5-phenethylthiazole-4-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2019-11-03
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	39.313, 79.301, 133.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.800 - 1.400
R-factor	0.143
Rwork	0.142
R-free	0.16430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.056
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.420
High resolution limit [Å]	1.400	3.800	1.400
Rmerge	0.059	0.041	0.370
Total number of observations	999281
Number of reflections	82934	4496	3938
<I/σ(I)>	13.4
Completeness [%]	99.5	99.6	96.7
Redundancy	12	12.1	9.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M Bis-Tris (PH 6.0), 0.2 M Lithium sulfate, 25%-37% (v/v) Polyethylene glycol 3350