4Q34

Crystal structure of a putative esterase (BDI_1566) from Parabacteroides distasonis ATCC 8503 at 1.60 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97895,0.97843
Spacegroup name	P 41 21 2
Unit cell lengths	59.327, 59.327, 209.591
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.663 - 1.600
R-factor	0.1572
Rwork	0.156
R-free	0.18690
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.513
Data reduction software	XDS
Data scaling software	XSCALE (December 6, 2010)
Phasing software	SHELX
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.663	29.660	1.660
High resolution limit [Å]	1.600	3.440	1.600
Rmerge	0.067	0.025	1.253
Number of reflections	50356	9360	9621
<I/σ(I)>	13.42	46.2	1.33
Completeness [%]	98.5	98	98.1
Redundancy	7.72

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	1.00M lithium chloride, 20.00% polyethylene glycol 6000, 0.1M citric acid pH 5.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K