2ESS

Crystal structure of an acyl-ACP thioesterase (NP_810988.1) from Bacteroides thetaiotaomicron VPI-5482 at 1.90 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-09-09
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000, 0.9796
Spacegroup name	P 31 2 1
Unit cell lengths	91.150, 91.150, 64.770
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.900
R-factor	0.16834
Rwork	0.166
R-free	0.20600
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.542
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	50.000	1.950
High resolution limit [Å]	1.900	4.580	1.900
Rmerge	0.096	0.040	0.096
Number of reflections	24794
<I/σ(I)>	10.5		1.7
Completeness [%]	99.9		100
Redundancy	5.3	5.2	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	4.6	277	30.0% MPD, 0.2M NaCl, 0.1M Acetate, pH 4.6 , VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K