6EVV

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-08
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	I 2 2 2
Unit cell lengths	67.875, 113.595, 208.034
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	104.020 - 2.500
R-factor	0.1708
Rwork	0.169
R-free	0.20540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppb
RMSD bond length	0.008
RMSD bond angle	1.482
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.079	0.041	0.317
Rmeas	0.087	0.045	0.371
Rpim	0.036	0.019	0.187
Total number of observations	142758
Number of reflections	26684	2983	1796
<I/σ(I)>	14.7
Completeness [%]	93.8	99	64.7
Redundancy	5.3	5.5	3.1
CC(1/2)		0.999	0.859

Crystallization Conditions

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