6EB0

STRUCTURE OF 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE (HPAB), OXYGENASE COMPONENT FROM ESCHERICHIA COLI

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-03
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	179.409, 93.734, 142.335
Unit cell angles	90.00, 108.23, 90.00

Refinement procedure

Resolution	46.363 - 2.370
R-factor	0.1615
Rwork	0.160
R-free	0.19540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2yyg
RMSD bond length	0.007
RMSD bond angle	0.850
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.363	2.460
High resolution limit [Å]	2.370	2.370
Rmerge	0.113	0.475
Number of reflections	90432
<I/σ(I)>	15.81	3.27
Completeness [%]	99.3	93.5
Redundancy	4.3	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	6.5	291	MICRO BATCH UNDER OIL AT 291K USING 2 MICROLITER DROPS CONTAINING EQUAL VOLUMES OF PROTEIN SODIUM CONCENTRATE AND A PRECIPITANT COCKTAIL CONTAINING 0.08 M CACODYLATE BUFFER CONTAINING 0.16 M MAGNESIUM ACETATE TETRAHYDRATE, 16% POLYETHYLENE GLYCOL 8000, AND 20% V/V GLYCEROL, PH 6.0, MICROBATCH UNDER OIL