5HOQ

Apo structure of CalS11, TDP-rhamnose 3'-o-methyltransferase, an enzyme in Calicheamicin biosynthesis

Replaces:  4PWR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-02
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97857
Spacegroup name	C 1 2 1
Unit cell lengths	148.262, 125.142, 107.152
Unit cell angles	90.00, 125.12, 90.00

Refinement procedure

Resolution	47.888 - 1.793
R-factor	0.1477
Rwork	0.146
R-free	0.17930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gf5
RMSD bond length	0.009
RMSD bond angle	1.006
Data reduction software	XDS (20151015)
Data scaling software	XDS (20151015)
Phasing software	PHENIX (1.10_2155)
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.888	1.860
High resolution limit [Å]	1.793	1.793
Rmerge	0.132	1.234
Number of reflections	147725
<I/σ(I)>	10.25	1.39
Completeness [%]	99.0	90
Redundancy	7.4	6.8
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1:1 ratio mixture of 16mg/ml protein and reservoir solution (21% PEG3350, 0.1M LiSO4, 0.1M HEPES pH 7.5), VAPOR DIFFUSION, HANGING DROP, temperature 293K