9E5K

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-3-methylbenzene-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
Unit cell lengths	41.091, 78.659, 80.217
Unit cell angles	89.99, 90.03, 90.03

Refinement procedure

Resolution	19.910 - 1.900
R-factor	0.1917
Rwork	0.191
R-free	0.22060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.660
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]	20.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.105	0.553
Rmeas	0.110	0.585
Rpim	0.033	0.186
Total number of observations	3704199	181059
Number of reflections	74996	6783
<I/σ(I)>	21.8	0.3
Completeness [%]	95.2	85.8
Redundancy	10.4	9.2
CC(1/2)	0.994	0.931

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.