7A9I

Crystal structure of Coronafacic Acid Ligase from Pectobacterium brasiliense

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9159
Spacegroup name	P 21 21 2
Unit cell lengths	77.828, 115.293, 70.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.510 - 2.100
R-factor	0.1966
Rwork	0.195
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse
RMSD bond length	0.009
RMSD bond angle	1.075
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.510	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.100	1.252
Rpim	0.043	0.524
Number of reflections	37973	3717
<I/σ(I)>	8.07	1.4
Completeness [%]	99.8	99.38
Redundancy	6.4	6.7
CC(1/2)	0.998	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	2M ammonium sulfate, 0.1M sodium Hepes pH 7.5, 2% v/v Peg 400