8PRF

The structure of nvBagel5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-03
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.87313
Spacegroup name	I 4 2 2
Unit cell lengths	56.183, 56.183, 109.806
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.730 - 2.800
R-factor	0.2073
Rwork	0.204
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.105
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.020	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.286	0.603
Rmeas	0.291	0.611
Rpim	0.049	0.100
Total number of observations	81171	12335
Number of reflections	2374	334
<I/σ(I)>	25.1	12.1
Completeness [%]	100.0
Redundancy	34.2	36.9
CC(1/2)	0.993	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293.15	0.2M ZnAcetate, 0.1M Imidazole pH8.0, 25% 1-2 propanol, 10% glycerol