4H9T

Structure of Geobacillus kaustophilus lactonase, mutant E101N with bound N-butyryl-DL-homoserine lactone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-10-06
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	78.231, 91.419, 95.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.941 - 2.097
R-factor	0.184
Rwork	0.183
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.022
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.140
High resolution limit [Å]	2.097	5.690	2.100
Rmerge	0.052	0.022	0.443
Number of reflections	40871
<I/σ(I)>	14.5
Completeness [%]	99.9	99.5	99.6
Redundancy	6	5.7	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting-drop vapor diffusion	7.5	293	100 mM Tris, pH 7.5, 20% (w/v) PEG 4000, 10% (v/v) glycerol, 0.1 mM MnCl2, 1.0mM N-butyryl-DL-homoserine lactone, sitting-drop vapor diffusion, temperature 293K