6BGB

Crystal Structure of the 16mer GCAGNCUUAAGUCUGC containing BrPh 7-triazolyl-8-aza-7-deazaadenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-19
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11583
Spacegroup name	C 1 2 1
Unit cell lengths	74.640, 43.150, 48.940
Unit cell angles	90.00, 120.46, 90.00

Refinement procedure

Resolution	42.187 - 1.650
R-factor	0.2188
Rwork	0.217
R-free	0.25580
Structure solution method	MAD
RMSD bond length	0.004
RMSD bond angle	1.967
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.650	1.650
Rmerge	0.028	0.218
Rmeas	0.031	0.248
Number of reflections	15214	695
<I/σ(I)>	22.5	3.33
Completeness [%]	92.9	57.4
Redundancy	6.2	4.4
CC(1/2)	0.999	0.994

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	310.15	RNA in 10% v/v MPD, 12 mM spermine, 80 mM potassium chloride, 20 mM magnesium chloride, 40 mM sodium cacodylate, pH 7.0, equilibrated against reservoir of 35% v/v MPD