2XCI

Membrane-embedded monofunctional glycosyltransferase WaaA of Aquifex aeolicus, substrate-free form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-18
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	132.500, 45.820, 144.070
Unit cell angles	90.00, 97.23, 90.00

Refinement procedure

Resolution	29.854 - 2.000
R-factor	0.2095
Rwork	0.207
R-free	0.25390
Structure solution method	SIRAS
Starting model (for MR)	NONE
RMSD bond length	0.008
RMSD bond angle	1.120
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	autoSHARP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.850	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.040	0.550
Number of reflections	115974
<I/σ(I)>	14.8	2.2
Completeness [%]	98.9	96.7
Redundancy	3.6	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5		HANGING-DROP VAPOR-DIFFUSION TECHNIQUE MIXING EQUAL VOLUMES OF PROTEIN SOLUTION (10-15 MG/ML, 25 MM TRIS-HCL, PH 8.7, 0.1 M NACL, 10% GLYCEROL, 2 MM CYMAL-6, 5 MM 2-MERCAPTOETHANOL) AND RESERVOIR (100 MM TRIS-HCL, PH 8.5, 35-40% (V/V) PEG 400, 200 MM NA-CITRATE, 50 MM 2-MERCAPTOETHANOL)