8JQP

Protocatecuate hydroxylase from Xylophilus ampelinus complexed with 3,4-dihydroxybenzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	72.966, 65.074, 80.681
Unit cell angles	90.00, 107.55, 90.00

Refinement procedure

Resolution	47.520 - 1.650
R-factor	0.1838
Rwork	0.182
R-free	0.22120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k0i
RMSD bond length	0.009
RMSD bond angle	1.028
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.0.32)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.520	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.048	0.497
Rpim	0.031	0.319
Number of reflections	86275	4251
<I/σ(I)>	13.3	2.2
Completeness [%]	100.0	99.9
Redundancy	3.4	3.3
CC(1/2)	0.999	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	6% PEG 8000, 0.24 M Calcium acetate, 0.1 M Tris, Soaked with 20 mM 3,4-dihydroxybenzoate