6B1B

STRUCTURE OF 4-HYDROXYPHENYLACETATE 3-MONOOXYGENASE (HPAB), OXYGENASE COMPONENT FROM ESCHERICHIA COLI MUTANT XS6 (APO Enzyme)

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	2017-08-08
Detector	RAYONIX MX300-HS
Wavelength(s)	1.00
Spacegroup name	P 43 2 2
Unit cell lengths	100.455, 100.455, 336.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.530 - 1.944
R-factor	0.1518
Rwork	0.152
R-free	0.16610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5UM5
RMSD bond length	0.007
RMSD bond angle	0.939
Data reduction software	HKL-2000 (V0.714)
Data scaling software	SCALEPACK (V0.714)
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.360	1.980
High resolution limit [Å]	1.944	1.944
Rmerge	0.120	0.698
Number of reflections	127481
<I/σ(I)>	29.736	8.449
Completeness [%]	99.7	100
Redundancy	17.2	16.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	HANGING DROP VAPOR DIFFUSION AT 291K USING 2 MICROLITER DROPS CONTAINING EQUAL VOLUMES OF PROTEIN SOLUTION AND A WELL SOLUTION CONTAINING 1.0 M SUCCINIC ACID, 0.1 M HEPES, AND 1% W/V POLYETHYLENE GLYCOL MONOMETHYL ETHER 2,000 AT PH 7.0. CRYOPROTECTANT WAS MADE BY ADDING 30 % (V/V) GLYCEROL TO THE PRECIPITANT COCKTAIL.