9ELR

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-2-naphthalenepropiolate-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	2024-10-29
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	40.849, 78.181, 80.389
Unit cell angles	90.00, 90.36, 90.00

Refinement procedure

Resolution	19.820 - 2.200
R-factor	0.1869
Rwork	0.182
R-free	0.23850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.511
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.280
High resolution limit [Å]	2.200	4.720	2.200
Rmerge		0.044	0.124
Rmeas		0.055	0.163
Rpim	0.039	0.033	0.105
Number of reflections	24041	2430	2132
<I/σ(I)>	18.1
Completeness [%]	93.3	92.1	82.8
Redundancy	2.4	2.4	2.1
CC(1/2)	0.990	0.993	0.977

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.