5O3M

Crystal structure of apo Klebsiella pneumoniae 3,4-dihydroxybenzoic acid decarboxylase (AroY)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92
Spacegroup name	P 1 21 1
Unit cell lengths	81.880, 209.700, 116.020
Unit cell angles	90.00, 107.63, 90.00

Refinement procedure

Resolution	38.080 - 2.230
R-factor	0.1647
Rwork	0.163
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.836
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((dev_2689))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.080	2.270
High resolution limit [Å]	2.230	2.230
Rmerge	0.115	0.895
Number of reflections	180400
<I/σ(I)>	8.2	1.27
Completeness [%]	99.8	99.91
Redundancy	3.4	3.5
CC(1/2)		0.566

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	294	Morpheus II (Molecular Dimensions) H3 40 mM Polyamines (Spermine tetrahydrochloride, Spermidine trihydrochloride, 1,4-Diaminobutane dihydrochloride, DL-Ornithine monohydrochloride) 0.1 M Buffer system 4 (MOPSO/Bis-Tris) 50% precipitant mix 7 (20% w/v PEG 8000, 40% w/v 1,5-Pentanediol)