8PRA

The structure of v13Bagel4

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	2021-04-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	76.708, 83.499, 97.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	63.470 - 2.050
R-factor	0.2758
Rwork	0.274
R-free	0.31180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.469
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	MOLREP
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	83.500	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.086	0.741
Rmeas	0.091	0.782
Rpim	0.029	0.246
Total number of observations	373426	18576
Number of reflections	40133	1981
<I/σ(I)>	7.9	0.5
Completeness [%]	100.0
Redundancy	9.3	9.4
CC(1/2)	0.999	0.847

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293.15	0.14 M tri-Sodium citrate 0.07 M Sodium cacodylate pH 6.5 21 %(v/v) Isopropanol 30 %(v/v) Glycerol