9E5L

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-benzothiophene-cobalamin

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-24
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	1.09720
Spacegroup name	P 1 21 1
Unit cell lengths	40.875, 78.228, 80.861
Unit cell angles	90.00, 90.20, 90.00

Refinement procedure

Resolution	40.870 - 1.430
R-factor	0.197
Rwork	0.196
R-free	0.23070
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.073
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.870	1.450
High resolution limit [Å]	1.430	1.430
Rmerge	0.044	5.487
Rmeas	0.045	5.681
Rpim	0.010	1.445
Total number of observations	1760446	45075
Number of reflections	87837	3041
<I/σ(I)>	27	0.5
Completeness [%]	93.7
Redundancy	20	14.8
CC(1/2)	1.000	0.392

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.