3CK1

CRYSTAL STRUCTURE OF a putative thioesterase (REUT_A2179) FROM RALSTONIA EUTROPHA JMP134 AT 1.74 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-20
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97916, 0.97959, 0.91837
Spacegroup name	P 61 2 2
Unit cell lengths	77.067, 77.067, 242.859
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.298 - 1.740
R-factor	0.175
Rwork	0.174
R-free	0.19600
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.676
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.4.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.298	29.298	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.100	0.069	0.812
Total number of observations		10142	19877
Number of reflections	45201
<I/σ(I)>	4.6	6.4	0.9
Completeness [%]	100.0	98	100
Redundancy	14.1	16.1	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	NANODROP, 4.3M NaCl, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K