8VFQ

De novo design apixaban-binding protein: apx1049

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-16
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.99996
Spacegroup name	P 21 21 21
Unit cell lengths	55.470, 60.271, 63.277
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.820 - 2.100
R-factor	0.2837
Rwork	0.279
R-free	0.32320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.722
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4761)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.820	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.157	0.669
Rpim	0.045	0.186
Number of reflections	12166	1278
<I/σ(I)>	10.58	4.1
Completeness [%]	94.4	91.61
Redundancy	13.2	13.7
CC(1/2)	0.996	0.989

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Potassium thiocyanate, 30% w/v Polyethylene glycol monomethyl ether 2,000