3O7O

Use of synthetic symmetrization in the crystallization and structure determination of CelA from Thermotoga maritima

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-25
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9794
Spacegroup name	P 63
Unit cell lengths	114.028, 114.028, 98.818
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.180 - 2.410
R-factor	0.1776
Rwork	0.176
R-free	0.21570
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHELX
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	98.750	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.084	0.450
Number of reflections	27835
<I/σ(I)>	5.6	2
Completeness [%]	97.0	85.7
Redundancy	5.8	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.3	295	0.2 M NaBr, 0.1 M TRIS-HCl pH 8.3, 42% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 295K
1	VAPOR DIFFUSION, HANGING DROP	8.3	295	0.2 M NaBr, 0.1 M TRIS-HCl pH 8.3, 42% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 295K