3FU2

Cocrystal structure of a class-I preQ1 riboswitch

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	78.208, 78.208, 85.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.850
Rwork	0.214
R-free	0.26690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.053
RMSD bond angle	1.320
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.950
High resolution limit [Å]	2.850	2.850
Rmerge	0.126	0.460
Number of reflections	7147
<I/σ(I)>		3.4
Completeness [%]	96.8	68.3
Redundancy	11.3	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	296	25% PEG 550 MME, 50 mM CaCl2, 100 mM Hepes-KOH pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 296K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	PEG 550 MME
2	1	1	CaCl2
3	1	1	Hepes-KOH
4	1	2	PEG 550 MME
5	1	2	CaCl2
6	1		Hepes-KOH