6EWE

Crystal structure of BCII Metallo-beta-lactamase in complex with DZ-308

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	2016-03-07
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	53.190, 61.010, 69.540
Unit cell angles	90.00, 92.99, 90.00

Refinement procedure

Resolution	35.308 - 1.460
R-factor	0.1403
Rwork	0.139
R-free	0.16650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4tyt
RMSD bond length	0.013
RMSD bond angle	1.227
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.310	1.500
High resolution limit [Å]	1.460	1.460
Rmerge	0.089	1.544
Rmeas	0.109	1.845
Rpim	0.043	0.724
Number of reflections	38243	2839
<I/σ(I)>	9.7	1.1
Completeness [%]	99.2	98.6
Redundancy	6.6	6.3
CC(1/2)	0.998	0.440

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