5JMX

Crystal Structure of BcII metallo-beta-lactamase in complex with DZ-305

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-14
Detector	PSI PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	53.250, 61.240, 69.050
Unit cell angles	90.00, 93.09, 90.00

Refinement procedure

Resolution	68.950 - 1.440
R-factor	0.1478
Rwork	0.146
R-free	0.18580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tyt
RMSD bond length	0.010
RMSD bond angle	1.104
Data reduction software	xia2
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.950	1.480
High resolution limit [Å]	1.440	1.440
Rmerge	0.083	1.567
Number of reflections	40059
<I/σ(I)>	10.1	1.1
Completeness [%]	99.9	100
Redundancy	6.6	6.4
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1MM TCEP, 5MM DZ-305, 50MM HEPES PH7.5, 100MM NACL, 0.1MM ZNCL2, 0.1M MAGNESIUM FORMATE, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K