7ZKM

X-ray structure of the complex between human alpha thrombin and a pseudo-cyclic thrombin binding aptamer (TBA-NNp/DDp) - Crystal form beta

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 31 2 1
Unit cell lengths	76.600, 76.600, 129.380
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.100 - 2.000
R-factor	0.2275
Rwork	0.226
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppb
RMSD bond length	0.008
RMSD bond angle	1.531
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.100	2.040
High resolution limit [Å]	2.000	2.000
Number of reflections	30224	1486
<I/σ(I)>	23.7	2.2
Completeness [%]	99.8	100
Redundancy	18.1
CC(1/2)	1.000	0.800

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	PEG 4000 20% w/v, 2-propanol 20% v/v, trisodium citrate 0.1 M, pH 5.6