6YCJ

Crystal structure of GcoA T296S bound to guaiacol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 43 21 2
Unit cell lengths	103.978, 103.978, 117.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	62.290 - 1.640
R-factor	0.1936
Rwork	0.193
R-free	0.21180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ncb
RMSD bond length	0.006
RMSD bond angle	0.911
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	62.290	1.699
High resolution limit [Å]	1.640	1.640
Rmerge	0.063	1.261
Number of reflections	78998	7758
<I/σ(I)>	19.15
Completeness [%]	99.4
Redundancy	12.8
CC(1/2)	1.000	0.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	Na Malonate, HEPES, Guaiacol.