9E5T

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-4-(4-phenyl-2,3,4-triazole)-guanidinium-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	2024-09-12
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.206, 78.205, 77.101
Unit cell angles	90.00, 90.44, 90.00

Refinement procedure

Resolution	19.730 - 2.190
R-factor	0.229
Rwork	0.225
R-free	0.27870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.552
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]	2.190	4.720	2.200
Rmerge		0.040	0.191
Rmeas	0.078	0.048	0.237
Rpim	0.043	0.027	0.138
Number of reflections	25509	2629	2325
<I/σ(I)>	15.5
Completeness [%]	98.7	99.5	91.1
Redundancy	3.1	3	2.7
CC(1/2)	0.990	0.997	0.944

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