6OGO

Crystal structure of NDM-9 metallo-beta-lactamase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-28
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.72931
Spacegroup name	P 31
Unit cell lengths	122.929, 122.929, 38.501
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.460 - 1.430
R-factor	0.07461
Rwork	0.074
R-free	0.11632
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3q6x
RMSD bond length	0.014
RMSD bond angle	1.758
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.460	1.520
High resolution limit [Å]	1.430	1.430
Rmerge	0.083	0.738
Rmeas	0.088	0.782
Number of reflections	120161	19202
<I/σ(I)>	16.5	2.6
Completeness [%]	99.8	98.8
Redundancy	9.2	9.1
CC(1/2)	0.990	0.710

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	292	0.2M NaCl, 0.1M Phosphate/citrate pH 4.2, 20% w/v PEG 8000