6EO7

X-ray structure of the complex between human alpha-thrombin and modified 15-mer DNA aptamer containing 5-(3-(acetamide-N-yl)-1-propen-1-yl)-2'-deoxyuridine residue

Replaces:  5LUY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 32 2 1
Unit cell lengths	94.579, 94.579, 125.566
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.910 - 2.240
R-factor	0.16299
Rwork	0.161
R-free	0.20848
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hao
RMSD bond length	0.020
RMSD bond angle	2.306
Data reduction software	XDS
Data scaling software	Aimless (0.5.25)
Phasing software	MOLREP (11.4.05)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.290	2.310
High resolution limit [Å]	2.240	2.240
Rmerge	0.091	0.702
Number of reflections	30342
<I/σ(I)>	15.3	1.7
Completeness [%]	95.4	73.4
Redundancy	7	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		281	25% W/V PEG4000, 24% V/V 2-PROPANOL, 0.2 M SODIUM CITRATE