2OAF

Crystal structure of thioesterase superfamily (YP_508616.1) from Jannaschia sp. CCS1 at 2.00 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	2006-12-05
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97932
Spacegroup name	P 61 2 2
Unit cell lengths	68.412, 68.412, 260.002
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.617 - 2.000
R-factor	0.168
Rwork	0.167
R-free	0.19300
Structure solution method	MAD
RMSD bond length	0.014
RMSD bond angle	1.528
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.617	29.620	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.142	0.011	0.011
Total number of observations		2924	19316
Number of reflections	25559
<I/σ(I)>	14	13.8	2.2
Completeness [%]	100.0	97.4	100
Redundancy	10.3	7.8	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	4.2	277	40.0% PEG-300, 0.1M Phosphate Citrate pH 4.2, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K