3RSC

Crystal Structure of CalG2, Calicheamicin Glycosyltransferase, TDP and calicheamicin T0 bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9794
Spacegroup name	P 1 21 1
Unit cell lengths	88.289, 48.592, 108.393
Unit cell angles	90.00, 101.71, 90.00

Refinement procedure

Resolution	37.465 - 2.190
R-factor	0.1985
Rwork	0.197
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.149
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.240
High resolution limit [Å]	2.190	5.970	2.200
Rmerge	0.109	0.050	0.604
Number of reflections	46619
<I/σ(I)>	7.7
Completeness [%]	99.8	99.9	97.6
Redundancy	5.2	4.9	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Protein Solution (20 mg/ml CalG2 protein, 0.05M NaCl, 0.015M Tris pH 8) mixed in a 1:1 ratio with the well solution (0.5% MEPEG5K, 800mM Na K-tartrate, 100mM Tris pH 8.5) Cryoprotected with 20% Ethylene Glycol, 0.5% MEPEG5K, 800mM Na K-tartrate, 100mM Tris pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K