8QRE

Cholera holotoxin (wildtype)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-11
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	60.659, 108.128, 124.765
Unit cell angles	90.00, 95.96, 90.00

Refinement procedure

Resolution	124.091 - 2.300
Rwork	0.216
R-free	0.26290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.605
Data reduction software	autoPROC (1.1.7 (20/04/21))
Data scaling software	Aimless (0.7.9 (10/06/22))
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	124.091	2.350
High resolution limit [Å]	2.300	2.300
Rmerge	0.256	2.014
Rmeas	0.308	2.453
Rpim	0.169	1.382
Number of reflections	70169	4548
<I/σ(I)>	4.3	0.6
Completeness [%]	98.6	99.3
Redundancy	3
CC(1/2)	0.970	0.170

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293.15	Crystallization mix: 0.125 M Magnesium acetate 24% PEG 3350 300 mM galactose (in protein storage buffer) Protein storage buffer: 50 mM Tris pH 7.4 200 mM NaCl 1 mM EDTA 3 mM sodium azide