6DME

ppGpp Riboswitch bound to ppGpp, thallium acetate structure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-12
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.105
Spacegroup name	C 1 2 1
Unit cell lengths	100.184, 51.816, 77.862
Unit cell angles	90.00, 128.10, 90.00

Refinement procedure

Resolution	27.520 - 2.702
R-factor	0.2036
Rwork	0.199
R-free	0.24260
RMSD bond length	0.003
RMSD bond angle	0.782
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.095	0.237
Rpim	0.049	0.129
Number of reflections	15858
<I/σ(I)>	21.4
Completeness [%]	98.4
Redundancy	4.6
CC(1/2)	0.961

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.075 M MgCl2, 0.1 M Na-acetate pH 4.2, and 21% PEG400 (v/v)