6JKB

Crystal structure of metallo-beta-lactamse, NDM-1, in complex with hydrolyzed ampicillin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-05-16
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	39.111, 79.248, 132.617
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.624 - 2.444
R-factor	0.2048
Rwork	0.203
R-free	0.24790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3Q6X
RMSD bond length	0.005
RMSD bond angle	0.990
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.520
High resolution limit [Å]	2.450	5.610	2.450
Rmerge	0.141	0.079	0.917
Rmeas	0.153	0.086	0.990
Rpim	0.058	0.033	0.370
Total number of observations	110767
Number of reflections	15802	1453	1265
<I/σ(I)>	6.8
Completeness [%]	99.9	99.8	99.9
Redundancy	7	6.4	7.1
CC(1/2)		0.993	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	291	0.1M Bis-Tris, 25%(v/v) PEG3350, 0.25M Ammonium Sulfate