6GN7

X-ray structure of the complex between human alpha thrombin and NU172, a duplex/quadruplex 26-mer DNA aptamer, in the presence of sodium ions.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-07-25
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.9677
Spacegroup name	I 2 2 2
Unit cell lengths	67.330, 120.690, 208.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	104.510 - 2.800
R-factor	0.1611
Rwork	0.159
R-free	0.20300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppb
RMSD bond length	0.006
RMSD bond angle	1.178
Data reduction software	MOSFLM
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	104.510	64.080	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.074	0.039	0.368
Rmeas	0.086	0.046	0.425
Rpim	0.042	0.022	0.208
Number of reflections	21199	753	3047
<I/σ(I)>	12.4
Completeness [%]	99.0	99	99.4
Redundancy	4	4.3	4.2
CC(1/2)	0.988	0.963	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Tacsimate 50 % v/v, pH 7.0