9IA1

Crystal Structure of AgcA bound to 4-ethylguaiacol

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.8153
Spacegroup name	P 41 21 2
Unit cell lengths	72.559, 72.559, 348.502
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.760 - 1.820
Rwork	0.159
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.068
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.760	1.885
High resolution limit [Å]	1.820	1.820
Rmerge	0.255	2.375
Rmeas	0.260	2.431
Rpim	0.053	0.512
Number of reflections	85027	8316
<I/σ(I)>	7.63	0.83
Completeness [%]	99.9	99.81
Redundancy	23.2	22.4
CC(1/2)	0.996	0.658

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	293	20 % PEG 6000, 0.2 M CaCl2 and 0.1 M MES at pH = 6.0