9E5R

env2 cobalamin riboswitch aptamer domain in complex with ethynyl-N-ethylpropiolamide-cobalamin

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU MICROMAX-003
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-03-03
Detector	DECTRIS PILATUS 200K
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	40.878, 77.954, 80.006
Unit cell angles	90.00, 90.59, 90.00

Refinement procedure

Resolution	19.770 - 2.340
R-factor	0.2134
Rwork	0.206
R-free	0.27600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.646
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	2.430
High resolution limit [Å]	2.340	5.040	2.350
Rmerge		0.068	0.288
Rmeas	0.143	0.084	0.358
Rpim	0.080	0.049	0.209
Number of reflections	19966	2148	1536
<I/σ(I)>	11.2
Completeness [%]	94.3	98.9	71.6
Redundancy	2.8	2.7	2.4
CC(1/2)	0.990	0.989	0.900

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.