7EOO

Crystal structure of the Pepper aptamer in complex with HBC525

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	92.305, 34.723, 58.130
Unit cell angles	90.00, 127.87, 90.00

Refinement procedure

Resolution	36.431 - 2.230
R-factor	0.2285
Rwork	0.227
R-free	0.25460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7eog
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.310
High resolution limit [Å]	2.230	4.800	2.230
Rmerge	0.136	0.090	0.575
Rmeas	0.149	0.098	0.639
Rpim	0.058	0.039	0.271
Total number of observations	44622
Number of reflections	7136	764	646
<I/σ(I)>	3.5
Completeness [%]	97.1	98.6	86.8
Redundancy	6.3	6.5	4.9
CC(1/2)		0.995	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M ammonium chloride, 0.005 M magnesium chloride, 0.025 M HEPES, pH 7.0, 1.25 M 1,6-hexanediol, 40% MPD