7RIL

Crystal structure of hairpin polyamide Py-Im 1 bound to 5' CCTGACCAGG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97741
Spacegroup name	P 31
Unit cell lengths	33.910, 33.910, 47.461
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.367 - 1.800
R-factor	0.2052
Rwork	0.203
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ideal duplex
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.460	47.460	1.680
High resolution limit [Å]	1.650	8.890	1.650
Rmerge	0.047	0.027	2.023
Rmeas	0.050	0.028	2.144
Rpim	0.017	0.010	0.704
Total number of observations	65231	486	3628
Number of reflections	7383	53	398
<I/σ(I)>	10.6	43	0.9
Completeness [%]	100.0	99.3	100
Redundancy	8.8	9.2	9.1
CC(1/2)	1.000	0.999	0.485

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	10 mM Tris pH 7.5, 24% 2-methyl-2,4-pentanediol (MPD) and 35 mM calcium acetate, with 35% MPD