6HQO

Crystal structure of GcoA F169S 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	2018-05-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 43 21 2
Unit cell lengths	103.850, 103.850, 115.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	73.430 - 1.700
R-factor	0.1532
Rwork	0.152
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ncb
RMSD bond length	0.018
RMSD bond angle	1.456
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.430	1.740
High resolution limit [Å]	1.700	1.700
Number of reflections	69625
<I/σ(I)>	24	2
Completeness [%]	100.0
Redundancy	13.1
CC(1/2)	1.000	0.786

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	Sodium malonate, HEPES, guaiacol.