5NGG

Crystal structure of the subclass B3 metallo-beta-lactamase BJP-1 in complex with acetate anion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.8726
Spacegroup name	P 1
Unit cell lengths	42.310, 44.640, 75.910
Unit cell angles	78.88, 89.41, 61.99

Refinement procedure

Resolution	34.680 - 1.180
R-factor	0.122
Rwork	0.121
R-free	0.14601
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lvz
RMSD bond length	0.009
RMSD bond angle	1.458
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.680	1.240
High resolution limit [Å]	1.180	1.180
Rmerge	0.060	0.387
Number of reflections	148959	21301
<I/σ(I)>	9.8	3
Completeness [%]	94.5	92.2
Redundancy	4	4
CC(1/2)	0.997	0.806

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	295	BJP-1 (10 mg mL-1 in 0.1 M Tris-HCl pH 8.5 and 5 mM zinc(II) chloride) mixed with precipitant (0.2 M lithium sulfate, 30-35 % PEG4000, 0.5 M sodium acetate pH 8.5)