9C3W

Crystal structure of biphenyl synthase from Malus domestica complexed with diketide-CoA mimetics

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-12
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.99998
Spacegroup name	P 1 21 1
Unit cell lengths	55.250, 112.520, 62.710
Unit cell angles	90.00, 93.34, 90.00

Refinement procedure

Resolution	56.260 - 1.570
R-factor	0.1443
Rwork	0.143
R-free	0.17290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.104
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]	56.260	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.120	0.631
Number of reflections	105231	5024
<I/σ(I)>	9.8	2.9
Completeness [%]	99.0	96.6
Redundancy	6.2	5.9
CC(1/2)	0.995	0.857

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