7Q2A

Crystal structure of AphC in complex with 4-ethylcatechol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-05
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.18083
Spacegroup name	P 1 21 1
Unit cell lengths	81.580, 119.351, 84.528
Unit cell angles	90.00, 114.56, 90.00

Refinement procedure

Resolution	47.190 - 1.600
R-factor	0.1802
Rwork	0.179
R-free	0.20860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lm4
RMSD bond length	0.013
RMSD bond angle	1.649
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.190	1.740
High resolution limit [Å]	1.588	1.588
Rmerge	0.046	0.975
Rpim	0.029	0.615
Number of reflections	137616	6882
<I/σ(I)>	12.4	1.3
Completeness [%]	94.0	60.3
Redundancy	3.3	3.5
CC(1/2)	0.999	0.489

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	40% PEG 300, 0.2 M calcium acetate, 0.1 M sodium cacodylate pH 6.5