5FF8

TDG enzyme-product complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
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	2014-10-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	96.905, 52.501, 81.212
Unit cell angles	90.00, 95.20, 90.00

Refinement procedure

Resolution	32.480 - 1.700
R-factor	0.1955
Rwork	0.194
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4z3a
RMSD bond length	0.010
RMSD bond angle	0.980
Data reduction software	XDS
Data scaling software	Aimless (0.5.9)
Refinement software	BUSTER-TNT (BUSTER 2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.480	32.480	1.740
High resolution limit [Å]	1.700	7.870	1.700
Rmerge	0.151	0.034
Rpim	0.089	0.013	1.079
Total number of observations	485775	3437	1116
Number of reflections	46782
<I/σ(I)>	7.98	34.7	0.7
Completeness [%]	100.0	98.6	100
Redundancy	7.46	7.1	7.4
CC(1/2)	0.997	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	0.2 M Ammonium chloride, 20% PEG 3350