8YAN

Crystal structure of a class I PreQ1 riboswitch complexed with a synthetic compound

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-04-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 63 2 2
Unit cell lengths	116.390, 116.390, 57.780
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.000 - 2.250
Rwork	0.198
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.373
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1-3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.000	2.390
High resolution limit [Å]	2.250	2.250
Rmerge	0.064	3.620
Rpim	0.012	0.641
Number of reflections	11424	1830
<I/σ(I)>	32.4	1.44
Completeness [%]	99.9	99.9
Redundancy	31.2	31.9
CC(1/2)	0.999	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	0.1M potassium sodium tartrate, 0.1M sodium citrate (pH 5.6), 2.6M ammonium sulfate