6JU1

p-Hydroxybenzoate hydroxylase Y385F mutant complexed with 3,4-dihydroxybenzoate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-14
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	1.29
Spacegroup name	C 2 2 21
Unit cell lengths	70.866, 145.901, 86.421
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.130 - 1.600
R-factor	0.15945
Rwork	0.158
R-free	0.18594
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1iuv
RMSD bond length	0.012
RMSD bond angle	1.759
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.103	0.914
Number of reflections	59096
<I/σ(I)>	28.1	1.3
Completeness [%]	99.6	93
Redundancy	12.4	7.8
CC(1/2)		0.751

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	0.15 M KBr, 30% PEG 2000 monomethyl ether