3QH2

Crystal structure of TenI from Bacillus subtilis complexed with product cThz-P

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-02
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9777
Spacegroup name	C 2 2 21
Unit cell lengths	98.047, 105.418, 219.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.751 - 2.231
R-factor	0.176
Rwork	0.173
R-free	0.22280
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1yad
RMSD bond length	0.011
RMSD bond angle	1.265
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.230	4.800	2.230
Rmerge	0.096	0.035	0.451
Number of reflections	55489
<I/σ(I)>	9.3
Completeness [%]	99.8	99.7	100
Redundancy	6.1	6.3	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	298	ammonium sulfate, PEG 400, bicine, cysteine, pH 8.7, vapor diffusion, hanging drop, temperature 298K