7WME

Crystal Structure of the catalytic domain of At-HIGLE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-06-08
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.8731
Spacegroup name	P 21 21 21
Unit cell lengths	40.518, 53.452, 69.947
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.290 - 1.700
R-factor	0.1667
Rwork	0.164
R-free	0.19370
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xm5
RMSD bond length	0.014
RMSD bond angle	1.307
Data scaling software	XDS (VERSION Feb 5, 2021 BUILT=20210323)
Phasing software	PHENIX (1.16-3549-000)
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.290	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.122	0.641
Number of reflections	17294	1712
<I/σ(I)>	15.86	3.45
Completeness [%]	99.9	100
Redundancy	12.6	13.1
CC(1/2)	0.999	0.919

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	4M Sodium Formate