5WC4

Crystal structure of biphenyl synthase from Malus domestic complexed with benzoyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	55.247, 112.985, 62.783
Unit cell angles	90.00, 93.27, 90.00

Refinement procedure

Resolution	42.631 - 1.200
R-factor	0.1013
Rwork	0.100
R-free	0.12470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5w8q
RMSD bond length	0.012
RMSD bond angle	1.446
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.220
High resolution limit [Å]	1.200	3.260	1.200
Rmerge	0.069	0.037	0.477
Total number of observations	876363
Number of reflections	239899
<I/σ(I)>	10.6
Completeness [%]	99.9	97.8	100
Redundancy	3.7	3.6	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	1:1 = protein : Sodium-HEPES (pH7.5) 0.1M, Ammonium Acetate 0.2M, PEG8000 14%