9E5S

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-4-(4-phenyl-2,3,4-triazole)-propanamine-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	2024-09-18
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	42.308, 77.881, 74.728
Unit cell angles	90.00, 90.94, 90.00

Refinement procedure

Resolution	20.410 - 2.550
R-factor	0.2301
Rwork	0.224
R-free	0.28090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.615
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]	99.000	99.000	2.540
High resolution limit [Å]	2.500	6.790	2.500
Rmerge	0.085	0.053	0.231
Rmeas	0.120	0.074	0.327
Rpim	0.085	0.053	0.231
Total number of observations	29747
Number of reflections	16193	843	353
<I/σ(I)>	10.4
Completeness [%]	95.9	95.4	43.6
Redundancy	1.8	2	1.1
CC(1/2)	0.993	0.988	0.883

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.