9O2W

Crystal structure of NDM-1 complexed with compound 3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-06
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	41.908, 58.597, 83.530
Unit cell angles	90.00, 97.75, 90.00

Refinement procedure

Resolution	47.870 - 1.820
R-factor	0.18565
Rwork	0.184
R-free	0.22657
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.529
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.820	1.820
Rmerge	0.148	0.626
Number of reflections	34690	1704
<I/σ(I)>	11.85	2.32
Completeness [%]	96.5
Redundancy	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Bis Tris pH 7.5, 25% PEG 3350