3BBJ

CRYSTAL STRUCTURE OF A PUTATIVE THIOESTERASE II (TFU_2367) FROM THERMOBIFIDA FUSCA YX AT 2.45 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-09-15
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000, 0.9796, 0.9794
Spacegroup name	P 21 21 2
Unit cell lengths	99.818, 103.654, 54.734
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.393 - 2.160
R-factor	0.184
Rwork	0.181
R-free	0.24300
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.408
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.393	48.393	2.230
High resolution limit [Å]	2.150	4.630	2.150
Rmerge	0.067	0.034	0.241
Number of reflections	22595
<I/σ(I)>	11.7
Completeness [%]	73.1	99.2	26.2
Redundancy	3.4	3.4	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	NANODROP, 22.2% PEG 3350, 0.171M Sodium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 293K