9WPI

Crystal structure of the Sb32-TGP complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL18U
Synchrotron site	NFPSS
Beamline	BL18U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-01-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	C 1 2 1
Unit cell lengths	162.472, 89.923, 111.243
Unit cell angles	90.00, 112.12, 90.00

Refinement procedure

Resolution	40.610 - 1.820
R-factor	0.1497
Rwork	0.149
R-free	0.17160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	1.337
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]	77.190	1.920
High resolution limit [Å]	1.820	1.820
Rmerge	0.079	0.636
Rmeas	0.096	0.730
Rpim	0.059	0.465
Number of reflections	132567	19289
<I/σ(I)>	12.1	2.6
Completeness [%]	99.4	99.3
Redundancy	4.9	4.2
CC(1/2)	0.997	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M ammonium sulfate; 20% (w/v) polyethylene glycol, and 0.1 M Na-MES pH 6.5.