6JKA

Crystal structure of metallo-beta-lactamse, IMP-1, in complex with a thiazole-bearing inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-27
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	48.477, 77.764, 261.527
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.676 - 2.006
R-factor	0.196
Rwork	0.193
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wxc
RMSD bond length	0.022
RMSD bond angle	2.435
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.030
High resolution limit [Å]	2.000	5.430	2.000
Rmerge	0.138	0.089	0.951
Rmeas	0.147	0.097
Rpim	0.057	0.037	0.439
Total number of observations	388681
Number of reflections	59827	3630	1939
<I/σ(I)>	6.9
Completeness [%]	88.7	98.7	58.8
Redundancy	6.5	6.7	5
CC(1/2)		0.992	0.621

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	291	0.1M Sodium Citrate, 0.2M Sodium Acetate, 28%(v/v) PEG8000