9E5M

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-4,1'-biphenyl-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	40.918, 78.262, 80.604
Unit cell angles	90.00, 90.24, 90.00

Refinement procedure

Resolution	40.920 - 1.390
R-factor	0.1893
Rwork	0.189
R-free	0.22170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.868
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]	40.920	1.410
High resolution limit [Å]	1.390	1.390
Rmerge	0.039	5.347
Rmeas	0.040	5.566
Rpim	0.009	1.510
Total number of observations	1820506	34536
Number of reflections	93127	2681
<I/σ(I)>	29.6	0.6
Completeness [%]	91.5
Redundancy	19.5	12.9
CC(1/2)	1.000	0.355

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.