3EGR

CRYSTAL STRUCTURE OF A PHENYLACETATE-COA OXYGENASE SUBUNIT PAAB (REUT_A2307) FROM RALSTONIA EUTROPHA JMP134 AT 2.65 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-26
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91162, 0.97966, 0.97951
Spacegroup name	P 61 2 2
Unit cell lengths	93.260, 93.260, 114.698
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.566 - 2.650
R-factor	0.19
Rwork	0.188
R-free	0.22600
Structure solution method	MAD
RMSD bond length	0.013
RMSD bond angle	1.552
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.566	29.570	2.720
High resolution limit [Å]	2.650	11.850	2.650
Rmerge	0.155	0.060	0.809
Total number of observations		992	6904
Number of reflections	9062
<I/σ(I)>	15.8	38.3	3.1
Completeness [%]	99.9	94.1	100
Redundancy	10.4	7.9	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	0.2000M KThioCyanate, 20.0000% PEG-3350, No Buffer pH 7.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K