7WMB

Crystal structure of 2,3-dihydroxybenzoate decarboxylase mutant W23Y from Aspergillus oryzae in complex 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	2019-11-08
Detector	MAR CCD 130 mm
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	99.711, 99.711, 129.675
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.250 - 2.200
R-factor	0.1616
Rwork	0.159
R-free	0.20760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dvu
RMSD bond length	0.007
RMSD bond angle	0.824
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]	36.000	2.270
High resolution limit [Å]	2.190	2.190
Rmerge	0.156	0.501
Rmeas	0.162	0.523
Number of reflections	33777	6298
<I/σ(I)>	5.3	4.22
Completeness [%]	99.5
Redundancy	13.1

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