5K48

VIM-2 Metallo Beta Lactamase in complex with 3-(mercaptomethyl)-[1,1'-biphenyl]-4-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2013-05-29
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.542
Spacegroup name	C 1 2 1
Unit cell lengths	102.888, 79.542, 67.892
Unit cell angles	90.00, 130.60, 90.00

Refinement procedure

Resolution	25.819 - 1.744
R-factor	0.1673
Rwork	0.166
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c1d
RMSD bond length	0.003
RMSD bond angle	0.600
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.810
High resolution limit [Å]	1.744	3.770	1.750
Rmerge	0.079	0.038	0.389
Number of reflections	40087
<I/σ(I)>	14.2		1.875
Completeness [%]	95.0	99.3	85.1
Redundancy	3.1	3.5	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M MAGNESIUM FORMATE, 20 % W/V PEG3350, 1 MM TCEP, 213 uM protein, 12.5 uM inhibitor.