4PVT

Crystal Structure of VIM-2 metallo-beta-lactamase in complex with ML302F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-01
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	102.391, 78.909, 67.742
Unit cell angles	90.00, 130.32, 90.00

Refinement procedure

Resolution	24.930 - 2.000
Rwork	0.166
R-free	0.21890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pvo
RMSD bond length	0.010
RMSD bond angle	1.209
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX ((phenix.refine: 1.8.4-1496))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.070
High resolution limit [Å]	2.000	4.310	2.000
Rmerge	0.175	0.095	0.521
Number of reflections	27185
<I/σ(I)>	6.848	10.8	2.5
Completeness [%]	98.0	98.9	96.4
Redundancy	3.6	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1mM TCEP, 1mM ML302F, 50mM HEPES pH 7.5, 100mM NaCl, 0.1mM ZnCl2, 0.1M magnesium formate, 23% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K