6XFQ

Structure of a novel antithrombotic agent Agkisacucetin in complex with the platelet glycoprotein Ib receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-13
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97915
Spacegroup name	P 41 21 2
Unit cell lengths	86.304, 86.304, 189.963
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.340 - 3.300
R-factor	0.2763
Rwork	0.275
R-free	0.31150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1p9a 3ubu
RMSD bond length	0.009
RMSD bond angle	1.253
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.100	3.560
High resolution limit [Å]	3.300	3.300
Rmerge	0.154
Rpim	0.057	0.674
Number of reflections	11456	2290
<I/σ(I)>	9.8
Completeness [%]	99.9	99.9
Redundancy	8.2	8.6
CC(1/2)	0.990	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	15% PEG4000, 0.1M HEPES, pH 7.5