9TTA

Crystal Structure of S12 bound to Ck2a

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9179
Spacegroup name	P 1 21 1
Unit cell lengths	57.626, 46.103, 62.648
Unit cell angles	90.00, 111.80, 90.00

Refinement procedure

Resolution	58.170 - 1.910
R-factor	0.23146
Rwork	0.229
R-free	0.28411
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.170	1.940
High resolution limit [Å]	1.910	1.910
Rmerge	0.251	4.705
Rmeas	0.259	4.848
Rpim	0.062	1.161
Total number of observations	408843	18780
Number of reflections	23838	1098
<I/σ(I)>	6.1	0.3
Completeness [%]	99.7
Redundancy	17.2	17.1
CC(1/2)	0.998	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	107mM Mes pH 6.5, 29% glycerol ethoxylate, 1 M ammonium acetate