3IA7

Crystal Structure of CalG4, the Calicheamicin Glycosyltransferase

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-31
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97945, 0.96421
Spacegroup name	P 1 21 1
Unit cell lengths	84.749, 66.966, 86.616
Unit cell angles	90.00, 93.53, 90.00

Refinement procedure

Resolution	45.640 - 1.910
R-factor	0.256
Rwork	0.253
R-free	0.30100
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.567
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.980
High resolution limit [Å]	1.910	4.110	1.910
Rmerge	0.074	0.049	0.451
Number of reflections	74332
<I/σ(I)>	11.8
Completeness [%]	98.4	99.9	84.6
Redundancy	7.2	7.6	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	Protein Solution (10 mg/ml CalG4 Protein, 0.05 M NaCl, 0.005 M Tris pH 8) mixed in a 1:1 ratio with the Well Solution (19% PEG4K, 0.08 M CaCl2, 0.1 M CHES pH 9.5) Cryoprotected with 25% ethylene glycol, 19% PEG4K, 0.08 M CaCl2, 0.1 M CHES pH 9.5, vapor diffusion, hanging drop, temperature 277K