4GTC

T. Maritima FDTS (E144R mutant) plus FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-07-27
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9809
Spacegroup name	P 21 21 21
Unit cell lengths	54.130, 117.060, 142.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.260 - 1.970
R-factor	0.19543
Rwork	0.193
R-free	0.23573
Structure solution method	Rigid Body refinement
Starting model (for MR)	1o26
RMSD bond length	0.016
RMSD bond angle	1.638
Data reduction software	XDS
Data scaling software	XDS
Phasing software	REFMAC (5.5.0110)
Refinement software	REFMAC (5.5.0110)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.060	0.886
Number of reflections	63939
<I/σ(I)>	16.4	1.6
Completeness [%]	98.6	99.6
Redundancy	4.2	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	295	50-60% PEG 200 and 100mM Tris HCL (pH 8.0), VAPOR DIFFUSION, HANGING DROP, temperature 295K