3ILS

The Thioesterase Domain from PksA

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-27
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9648, 0.98, 0.9802
Spacegroup name	P 21 21 21
Unit cell lengths	66.934, 66.941, 67.925
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
Rwork	0.178
R-free	0.20800
Structure solution method	MAD
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.740
High resolution limit [Å]	1.680	3.620	1.680
Rmerge	0.057	0.037	0.330
Number of reflections	35395
<I/σ(I)>	13.2
Completeness [%]	99.3	99.9	92.5
Redundancy	6.9	6.8	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	298	0.2 M ammonium acetate, 0.1 M sodium citrate, 30% PEG 4K, pH 5.6, VAPOR DIFFUSION, temperature 298K
1	VAPOR DIFFUSION	5.6	298	0.2 M ammonium acetate, 0.1 M sodium citrate, 30% PEG 4K, pH 5.6, VAPOR DIFFUSION, temperature 298K