6EUM

CRYSTAL STRUCTURE OF BCII METALLO-BETA-LACTAMASE IN COMPLEX WITH DZ-307

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-11
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.95000
Spacegroup name	C 1 2 1
Unit cell lengths	53.180, 61.440, 70.180
Unit cell angles	90.00, 93.20, 90.00

Refinement procedure

Resolution	19.529 - 1.180
R-factor	0.1289
Rwork	0.128
R-free	0.15110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tyt
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.500	1.210
High resolution limit [Å]	1.180	1.180
Rmerge	0.090	2.489
Rmeas	0.101	2.642
Rpim	0.025	0.631
Number of reflections	72015	5168
<I/σ(I)>	14.1	1.1
Completeness [%]	97.5	94.9
Redundancy	16.5	17
CC(1/2)	0.999	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1MM TCEP, 5MM DZ-307, 50MM HEPES pH7.5, 100MM NACL, 0.1MM ZNCL2, 0.1M MAGNESIUM FORMATE, 25% PEG 3350