8R3D

Crystal structure of Pent only at pH 8.8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-30
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.98011
Spacegroup name	P 21 21 21
Unit cell lengths	52.740, 59.131, 72.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.810 - 1.710
R-factor	0.1624
Rwork	0.161
R-free	0.18810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.935
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.810	1.740
High resolution limit [Å]	1.710	1.710
Rmerge	0.102	0.610
Rmeas	0.112	0.690
Rpim	0.045	0.320
Number of reflections	25008	1239
<I/σ(I)>	11.2	2.2
Completeness [%]	99.9	100
Redundancy	6.1	4.5
CC(1/2)	0.997	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	293	15% PEG 10000 100 mM Tris-HCl pH 8.8