2PRX

Crystal structure of Thioesterase superfamily protein (ZP_00837258.1) from Shewanella loihica PV-4 at 1.65 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Detector technology	CCD
Collection date	2007-02-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837
Spacegroup name	P 31
Unit cell lengths	38.501, 38.501, 172.247
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.736 - 1.500
R-factor	0.199
Rwork	0.199
R-free	0.27700
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	0.026
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SOLVE
Refinement software	SHELX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	86.066	86.070	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.050	0.045	0.183
Total number of observations		2237	5577
Number of reflections	35176
<I/σ(I)>	9.4	14.9	4.1
Completeness [%]	76.7	99	61.3
Redundancy	2.9	4.3	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
2	VAPOR DIFFUSION, SITTING DROP	8	277	NANODROP, 2.4M (NH4)2SO4, 0.1M Tris-HCl pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	9	277	NANODROP, 2.4M (NH4)2SO4, 0.1M Bicine pH 9.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K