9E5I

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-4-nitrobenzene-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	41.273, 78.347, 80.344
Unit cell angles	90.00, 90.10, 90.00

Refinement procedure

Resolution	41.270 - 1.420
R-factor	0.2053
Rwork	0.205
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.146
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]	41.270	1.440
High resolution limit [Å]	1.420	1.420
Rmerge	0.049	5.382
Rmeas	0.050	5.642
Rpim	0.011	1.656
Total number of observations	1769448	41188
Number of reflections	94518	3724
<I/σ(I)>	21.6	0.4
Completeness [%]	98.2
Redundancy	18.7	11.1
CC(1/2)	1.000	0.339

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.