7UOY

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	2012-06-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	39.074, 78.543, 128.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.520 - 1.470
R-factor	0.1706
Rwork	0.169
R-free	0.19750
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]	128.034	128.034	1.550
High resolution limit [Å]	1.468	4.640	1.470
Rmerge		0.024	0.545
Rmeas	0.060	0.031	0.621
Rpim	0.025	0.012	0.274
Total number of observations	336677	15308	32401
Number of reflections	63605	2391	7919
<I/σ(I)>	20.5	60.2	3.1
Completeness [%]	93.3	99.8	81
Redundancy	5.3	6.4	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291	0.2 M ammonium acetate 0.1 M sodium acetate pH 4.6 20.0 w/v polyethylene glycol 4000