6DVK

Computationally designed mini tetraloop-tetraloop receptor by the RNAMake program - construct 6 (miniTTR 6)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-09-28
Detector	RDI CMOS_8M
Wavelength(s)	1.58954
Spacegroup name	C 1 2 1
Unit cell lengths	233.372, 25.358, 42.861
Unit cell angles	90.00, 99.74, 90.00

Refinement procedure

Resolution	115.000 - 2.550
R-factor	0.2332
Rwork	0.232
R-free	0.26850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.367
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	115.000	115.000	2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.146	0.053	0.903
Rmeas	0.176	0.063	1.127
Total number of observations	24890
Number of reflections	8270	103	553
<I/σ(I)>	6.44	16.12	1.03
Completeness [%]	97.6	86.6	94.2
Redundancy	3.01	2.893	2.604
CC(1/2)	0.984	0.995	0.339

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	298	40 mM sodium cacodylate (pH 5.5), 20 mM MgCl2, 2 mM cobalt hexammine, and 40% 2-methyl-2,4-pentanediol (MPD)