4FRG

Crystal structure of the cobalamin riboswitch aptamer domain

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-12-12
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1051, 1.6
Spacegroup name	P 64 2 2
Unit cell lengths	142.030, 142.030, 137.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.060 - 2.950
R-factor	0.2397
Rwork	0.239
R-free	0.24910
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	0.640
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	SHARP
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	137.899	137.899	3.110
High resolution limit [Å]	2.950	9.330	2.950
Rmerge		0.014	0.014
Total number of observations		7109	36032
Number of reflections	17854
<I/σ(I)>	20.6	14.3	0.5
Completeness [%]	99.9	97.7	100
Redundancy	13.7	10.9	14.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	7	298	100 mM magnesium acetate, 10% 2-methyl-1,3-propanediol, 5 mM iridium hexammine, pH 7.0, hanging drop, temperature 298K
2	hanging drop	7	298	100 mM magnesium acetate, 10% 2-methyl-1,3-propanediol, 5 mM iridium hexammine, pH 7.0, hanging drop, temperature 298K