5UCO

Benzophenone synthase from Hypericum androsaemum

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	2013-04-05
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 2 2 21
Unit cell lengths	82.890, 121.780, 184.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.242 - 2.850
R-factor	0.207
Rwork	0.201
R-free	0.25890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bi5
RMSD bond length	0.003
RMSD bond angle	0.651
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	184.970	46.242	3.000
High resolution limit [Å]	2.850	9.010	2.850
Rmerge		0.175	0.498
Rmeas	0.294
Rpim	0.142
Total number of observations	65535
Number of reflections	18840
<I/σ(I)>	4.5	3.2	1.4
Completeness [%]	85.0	99.3	85.5
Redundancy	3.5	6.9	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	278	Reservoir: PIPES (pH 6.5) 100mM, PEG8000 18%; ratio of protein to reservoir = 1:1