6HQM

Crystal structure of GcoA F169I 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	105.210, 105.210, 112.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.605 - 1.850
R-factor	0.1619
Rwork	0.161
R-free	0.17990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ncb
RMSD bond length	0.009
RMSD bond angle	1.042
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]	56.250	1.900
High resolution limit [Å]	1.850	1.850
Number of reflections	54123
<I/σ(I)>	10.4	2.6
Completeness [%]	100.0
Redundancy	12.7
CC(1/2)	1.000	0.849

Crystallization Conditions

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