8YK9

Structure of Saccharolobus solfataricus SegC (SSO0033) protein, ATP soak

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-14
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	1.000030
Spacegroup name	P 43 21 2
Unit cell lengths	159.233, 159.233, 127.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.670 - 3.400
R-factor	0.1999
Rwork	0.197
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.381
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	3.520
High resolution limit [Å]	3.400	7.290	3.400
Rmerge	0.078	0.035	0.640
Rmeas	0.085	0.039	0.702
Rpim	0.034	0.015	0.283
Total number of observations	145208
Number of reflections	23100	2469	2234
<I/σ(I)>	18.1
Completeness [%]	99.8	99.1	99.9
Redundancy	6.3	5.5	6.2
CC(1/2)	0.986	0.998	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	Tris-HCl pH 8.5 and potassium thiocyanate.