7A9J

Crystal structure of the R395G mutant form of Coronafacic Acid Ligase from Pectobacterium brasiliense

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	2019-09-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 2
Unit cell lengths	77.611, 115.167, 71.013
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.010 - 1.720
R-factor	0.1741
Rwork	0.172
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse
RMSD bond length	0.015
RMSD bond angle	1.303
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]	71.010	1.781
High resolution limit [Å]	1.720	1.720
Rmerge	0.073	1.160
Rmeas	0.079
Rpim	0.031	0.533
Number of reflections	68261	6717
<I/σ(I)>	9.48	1.11
Completeness [%]	99.8	99.35
Redundancy	6.5	5.7
CC(1/2)	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.2M ammonium sulfate, 0.05M magnesium sulphate heptahydrate, 0.1M Bicine pH 9, 20% v/v PEG smear medium