9E5O

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-pyrene-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	41.195, 77.898, 80.263
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	41.190 - 1.360
R-factor	0.1734
Rwork	0.173
R-free	0.19840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.231
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]	41.190	1.380
High resolution limit [Å]	1.360	1.360
Rmerge	0.042	4.399
Rmeas	0.043	4.685
Rpim	0.010	1.578
Total number of observations	1847253	21776
Number of reflections	101977	2571
<I/σ(I)>	28.6	0.5
Completeness [%]	93.9
Redundancy	18.1	8.5
CC(1/2)	1.000	0.387

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.