8F4O

Apo structure of the TPP riboswitch aptamer domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.103025
Spacegroup name	P 65 2 2
Unit cell lengths	139.264, 139.264, 97.905
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.580 - 3.100
R-factor	0.2836
Rwork	0.282
R-free	0.31660
Structure solution method	SAD
Starting model (for MR)	4nyg
RMSD bond length	0.004
RMSD bond angle	1.050
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487+SVN)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.950	3.310
High resolution limit [Å]	3.100	3.100
Rmerge	0.115	2.868
Rmeas	0.122	3.070
Rpim	0.041	1.073
Total number of observations		15240
Number of reflections	19251	1863
<I/σ(I)>	17.6	0.9
Completeness [%]	99.9
Redundancy	14.9	8.2
CC(1/2)	0.999	0.502

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Tris-Bicine, pH 8.3, 12.5% MPD, 12.5% PEG 3350, 12.5% PEG 1000, 0.12 M ethylene glycol mixture