6TJ2

Extracellular alpha/beta-hydrolase from Paenibacillus species shares structural and functional homology to Tobacco Salicylic Acid Binding Protein 2

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	2017-02-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 21 21 21
Unit cell lengths	47.860, 112.430, 126.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.220 - 1.320
R-factor	0.1611
Rwork	0.160
R-free	0.18250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dqz
RMSD bond length	0.015
RMSD bond angle	1.930
Data reduction software	XDS
Data scaling software	XDS
Phasing software	BALBES
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.000	1.390
High resolution limit [Å]	1.320	1.320
Rmerge	0.059	0.739
Rmeas	0.064	0.807
Rpim	0.025	0.320
Number of reflections	159905	22076
<I/σ(I)>	17.7	2
Completeness [%]	99.2	94.7
Redundancy	6.5	6.1
CC(1/2)	0.999	0.737

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.2 M sodium fluoride, 20% PEG 3350