8PRJ

The structure of v31Bagel8

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	C 1 2 1
Unit cell lengths	94.254, 72.612, 55.904
Unit cell angles	90.00, 114.12, 90.00

Refinement procedure

Resolution	51.020 - 1.400
R-factor	0.1368
Rwork	0.135
R-free	0.16730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.841
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]	51.020	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.075	0.411
Rmeas	0.082	0.452
Rpim	0.031	0.185
Total number of observations	450665	19576
Number of reflections	67618	3372
<I/σ(I)>	13.4	3.4
Completeness [%]	100.0
Redundancy	6.7	5.8
CC(1/2)	0.999	0.895

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293.15	0.1 M TRIS pH 8.5, 8% (w/v) PEG 4000, 0.8 M Lithium chloride