8UBS

Crystal structure of NrdJ-1 split intein fusion

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.97242
Spacegroup name	P 21 21 21
Unit cell lengths	48.793, 84.383, 174.709
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.120 - 1.950
R-factor	0.1822
Rwork	0.180
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.801
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17_3644)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.120	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.128	0.844
Rmeas	0.139	0.916
Rpim	0.053	0.352
Number of reflections	53184	3754
<I/σ(I)>	10.3	2.2
Completeness [%]	99.8	98.1
Redundancy	6.8	6.6
CC(1/2)	0.997	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277.15	4.5 M sodium formate