6EO6

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

Replaces:  5LUW

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-06-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9537
Spacegroup name	P 32 2 1
Unit cell lengths	94.095, 94.095, 124.710
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.490 - 1.690
R-factor	0.14643
Rwork	0.145
R-free	0.16832
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hao
RMSD bond length	0.028
RMSD bond angle	2.751
Data reduction software	XDS
Data scaling software	Aimless (0.5.9)
Phasing software	MOLREP (11.3.02)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.490	1.720
High resolution limit [Å]	1.690	1.690
Rmerge	0.051	0.563
Number of reflections	71667
<I/σ(I)>	16.5	2
Completeness [%]	99.7	96.6
Redundancy	5.5	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		281	18% W/V PEG4000, 20% V/V 2-PROPANOL, 0.2 M SODIUM CITRATE