2PIM

CRYSTAL STRUCTURE OF A PUTATIVE THIOESTERASE, PHENYLACETIC ACID DEGRADATION-RELATED PROTEIN (REUT_B4779) FROM RALSTONIA EUTROPHA JMP134 AT 2.20 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	2007-04-01
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97934
Spacegroup name	P 6 2 2
Unit cell lengths	111.774, 111.774, 46.461
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.748 - 2.200
R-factor	0.185
Rwork	0.182
R-free	0.22200
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.604
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.748	28.750	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.141	0.058	0.894
Total number of observations		1349	9251
Number of reflections	9118
<I/σ(I)>	4.7	10	0.8
Completeness [%]	100.0	96.6	100
Redundancy	14.1	10.2	14.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.86	277	NANODROP, 1.32M Sodium citrate, 0.1M Sodium cacodylate pH 6.86, VAPOR DIFFUSION, SITTING DROP, temperature 277K