5EVK

Crystal structure of the metallo-beta-lactamase L1 in complex with the bisthiazolidine inhibitor L-CS319

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	2014-11-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97623
Spacegroup name	P 64 2 2
Unit cell lengths	104.980, 104.980, 98.465
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.872 - 1.627
R-factor	0.1586
Rwork	0.157
R-free	0.18180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sml
RMSD bond length	0.016
RMSD bond angle	1.573
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.872	1.660
High resolution limit [Å]	1.627	1.627
Rmerge	0.084	0.650
Number of reflections	40522
<I/σ(I)>	41.04	6
Completeness [%]	99.7	94.1
Redundancy	65.3	27.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	100 mM Hepes pH 7.75, 2.0 M ammonium sulphate, 1.5% PEG400. 1 ul protein (15 mg/ml) mixed with 1 ul reservoir.