9C3Y

Crystal structure of biphenyl synthase from Malus domestica complexed with tetraketide-CoA mimetic

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.00004
Spacegroup name	P 1 21 1
Unit cell lengths	55.310, 112.920, 62.660
Unit cell angles	90.00, 93.19, 90.00

Refinement procedure

Resolution	54.720 - 1.190
R-factor	0.1514
Rwork	0.151
R-free	0.16300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.133
Data reduction software	iMOSFLM (7.4.0)
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.720	1.210
High resolution limit [Å]	1.190	1.190
Rmerge	0.084	0.948
Number of reflections	239873	12012
<I/σ(I)>	10.5	1.8
Completeness [%]	98.0	99.2
Redundancy	6.6	6.5
CC(1/2)	0.999	0.740

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	14-18% PEG8000, 0.3 M ammonium acetate, 0.1 M sodium HEPES