7WKM

Crystal Structure of 2,3-Dihydroxybenzoate Decarboxylase Complexed with Catechol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-13
Detector	MAR CCD 130 mm
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	99.415, 99.415, 128.921
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.960 - 1.800
R-factor	0.1437
Rwork	0.142
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dvu
RMSD bond length	0.006
RMSD bond angle	0.856
Data reduction software	HKL-3000 (721.3)
Data scaling software	HKL-3000 (721.3)
Phasing software	PHENIX (1.16_3549)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.082	0.611
Rmeas	0.084	0.625
Number of reflections	60515	6322
<I/σ(I)>	30.5	5.17
Completeness [%]	99.9
Redundancy	23.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	300	0.2 M Sodium Chloride, 0.1 M Bis-Tris pH 5.5, 25% w/v PEG 3350