7UP3

NDM1-inhibitor co-structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-02-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.
Spacegroup name	P 21 21 21
Unit cell lengths	69.564, 73.913, 77.325
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.720 - 1.400
R-factor	0.1808
Rwork	0.180
R-free	0.18990
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3zr9
RMSD bond length	0.010
RMSD bond angle	1.070
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	BUSTER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	134.175	134.175	1.170
High resolution limit [Å]	1.113	3.520	1.113
Rmerge		0.044	0.562
Rmeas	0.105	0.050	0.612
Rpim	0.029	0.014	0.171
Total number of observations	2088252
Number of reflections	163291	5583	23538
<I/σ(I)>	18	13.4	1.4
Completeness [%]	100.0	100	100
Redundancy	12.8	12.5	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	0.2 M ammonium acetate 1.0 mM TCEP 3.0 mM cadmium sulfate 0.1 M HEPES pH 7.0 25.0 w/v polyethylene glycol 4000