8HFB

Evolved variant of quercetin 2,4-dioxygenase from Bacillus subtilis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 5C (4A)
Synchrotron site	PAL/PLS
Beamline	5C (4A)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-26
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000030
Spacegroup name	C 2 2 21
Unit cell lengths	94.299, 125.211, 119.008
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.190 - 2.240
R-factor	0.21517
Rwork	0.213
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h0v
RMSD bond length	0.002
RMSD bond angle	1.173
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.250
High resolution limit [Å]	2.210	6.000	2.210
Rmerge	0.108	0.066	0.811
Number of reflections	62098	3150	3133
<I/σ(I)>	4.7
Completeness [%]	99.3	100	99.3
Redundancy	6.2	7.3	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.25	295	18% PEG 3350, 0.1 M HEPES pH 7.25, 0.2 M CaCl2