8PRL

The structure of v22Bagel8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000010
Spacegroup name	P 42 21 2
Unit cell lengths	56.447, 56.447, 113.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.260 - 2.650
R-factor	0.2879
Rwork	0.283
R-free	0.37020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.007
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.260	2.780
High resolution limit [Å]	2.650	2.650
Rmerge	0.208	0.814
Rmeas	0.213	0.837
Rpim	0.044	0.188
Total number of observations	131850	13067
Number of reflections	5777	733
<I/σ(I)>	10.4	2.9
Completeness [%]	99.8
Redundancy	22.8	17.8
CC(1/2)	0.995	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	293.15	0.1 M Citric acid pH 4.0, 20% (w/v) PEG 6000 (final pH 5.0)