3F2T

Crystal structure of the FMN riboswitch bound to FMN, iridium hexamine soak.

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-02
Detector	ADSC QUANTUM 315
Wavelength(s)	1.105275
Spacegroup name	P 31 2 1
Unit cell lengths	71.493, 71.493, 138.718
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 3.000
R-factor	0.21054
Rwork	0.208
R-free	0.25212
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	0.989
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SHARP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	3.110
High resolution limit [Å]	3.000	3.000
Rmerge	0.099	0.459
Number of reflections	8529
<I/σ(I)>	35.5	3.1
Completeness [%]	99.0	93.2
Redundancy	5.5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES-Na pH 6.5 10% PEG4000 0.1 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES-Na pH 6.5 10% PEG4000 0.1 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES-Na pH 6.5 10% PEG4000 0.1 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1 M MES-Na pH 6.5 10% PEG4000 0.1 M MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	MES-Na
2	1	1	PEG4000
3	1	1	MgCl2
4	1	2	MES-Na
5	1	2	PEG4000
6	1	2	MgCl2