9E5P

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-benzofuran-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	2024-02-26
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	41.112, 78.063, 80.115
Unit cell angles	90.00, 90.07, 90.00

Refinement procedure

Resolution	20.000 - 2.360
R-factor	0.2065
Rwork	0.199
R-free	0.27950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.711
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	2.430
High resolution limit [Å]	2.350	5.040	2.350
Rmerge		0.036	0.241
Rmeas	0.073	0.044	0.312
Rpim	0.042	0.026	0.196
Number of reflections	19366	2114	1583
<I/σ(I)>	12.2
Completeness [%]	92.6	98.4	75.4
Redundancy	2.4	2.7	1.9
CC(1/2)	0.990	0.997	0.937

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.