37CO

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-N-cyclohexylpropiolamide-cobalamin

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2026-03-12
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	41.321, 78.358, 80.250
Unit cell angles	90.00, 89.31, 90.00

Refinement procedure

Resolution	19.980 - 2.680
R-factor	0.221
Rwork	0.214
R-free	0.27880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.784
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.800
High resolution limit [Å]	2.680	5.770	2.700
Rmerge		0.060	0.263
Rmeas	0.096	0.074	0.336
Rpim	0.056	0.042	0.206
Number of reflections	13286	1467	1062
<I/σ(I)>	11.1
Completeness [%]	92.7	99.7	74
Redundancy	2.5	2.8	2.1
CC(1/2)		0.992	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	303.15	10% (v/v) (+/-)-2-Methyl-2,4-pentanediol, 40 mM Sodium cacodylate trihydrate (pH 7.0), 12 mM Spermine tetrahydrochloride, 80 mM Potassium chloride, 20 mM Magnesium chloride hexahydrate. Hanging drop. 303.15 K.