8PRI

The structure of nvBagel9

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	2021-02-21
Detector	DECTRIS PILATUS3 X 2M
Wavelength(s)	0.873130
Spacegroup name	I 4
Unit cell lengths	63.713, 63.713, 37.838
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.530 - 2.100
R-factor	0.1994
Rwork	0.196
R-free	0.26570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.056
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.530	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.231	0.799
Rmeas	0.253	0.869
Rpim	0.101	0.339
Total number of observations	28586	2317
Number of reflections	4516	354
<I/σ(I)>	8.4	3.7
Completeness [%]	99.8
Redundancy	6.3	6.5
CC(1/2)	0.986	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	293.15	0.1 M Sodium HEPES pH 7.5, 15% (w/v) PEG 20000