7EON

Crystal structure of the Pepper aptamer in complex with HBC514

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	2019-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.102
Spacegroup name	C 1 2 1
Unit cell lengths	91.963, 34.881, 57.744
Unit cell angles	90.00, 127.26, 90.00

Refinement procedure

Resolution	45.957 - 2.300
R-factor	0.2137
Rwork	0.211
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7e0g
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	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.122	0.106	0.360
Rmeas	0.132	0.115	0.389
Rpim	0.050	0.044	0.146
Total number of observations	43735
Number of reflections	6244	661	599
<I/σ(I)>	4.8
Completeness [%]	93.4	94.6	92
Redundancy	7	6.8	6.7
CC(1/2)		0.994	0.955

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