6J31

Crystal Structure Analysis of the Glycotransferase of kitacinnamycin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-26
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97930
Spacegroup name	I 2 3
Unit cell lengths	243.160, 243.160, 243.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.446 - 2.244
R-factor	0.2268
Rwork	0.226
R-free	0.24850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2iyf
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.450	39.450	2.280
High resolution limit [Å]	2.240	12.290	2.240
Rmerge	0.265	0.066	1.972
Rmeas	0.272	0.068	2.024
Rpim	0.062	0.016	0.454
Total number of observations	2156843
Number of reflections	113347	728	5629
<I/σ(I)>	8.3
Completeness [%]	100.0	97.2	100
Redundancy	19	18.9	19.8
CC(1/2)	0.998	0.999	0.179

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	1.6 M Ammonium sulfate, 0.1 M MES monohydrate pH 6.5, 10% v/v 1,4-Dioxane