3MSD

Enzyme-Substrate interactions of IXT6, the intracellular xylanase of G. stearothermophilus.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	95
Detector technology	CCD
Collection date	2001-11-15
Detector	ADSC QUANTUM 4
Wavelength(s)	1.100
Spacegroup name	C 1 2 1
Unit cell lengths	169.265, 80.993, 79.277
Unit cell angles	90.00, 91.95, 90.00

Refinement procedure

Resolution	39.480 - 1.580
Rwork	0.197
R-free	0.20900
Structure solution method	using IXT6 native phases since only one mutation was done, the same space group and unit cell were obtained. Doing rigid and annealing.
Starting model (for MR)	2q8x
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.480	1.610
High resolution limit [Å]	1.580	1.580
Number of reflections	143748
<I/σ(I)>	10.9	19.83
Completeness [%]	98.2	84.4
Redundancy	4.88	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M sodium cacodylate pH=6.5, 1.9M soduim acetate, VAPOR DIFFUSION, HANGING DROP, temperature 293K