2NUJ

Crystal structure of thioesterase superfamily (YP_509914.1) from Jannaschia Sp. CCS1 at 2.00 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-19
Detector	MARMOSAIC 300 mm CCD
Spacegroup name	P 41 2 2
Unit cell lengths	78.401, 78.401, 151.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.796 - 2.000
R-factor	0.157
Rwork	0.155
R-free	0.18700
Structure solution method	SAD
RMSD bond length	0.016
RMSD bond angle	1.597
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]	28.796	28.800	2.050
High resolution limit [Å]	1.900	8.940	2.000
Rmerge	0.193	0.014	1.385
Total number of observations		2527	17122
Number of reflections	32500
<I/σ(I)>	10	8.4	1.6
Completeness [%]	99.6	94.6	100
Redundancy	7.2	6.1	7.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	9	277	65.0% MPD, 0.1M Bicine, pH 9.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K