8VEZ

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	2023-12-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	1.00009
Spacegroup name	C 2 2 21
Unit cell lengths	54.971, 64.176, 60.108
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.750 - 2.150
R-factor	0.228
Rwork	0.223
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.691
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]	41.750	2.370
High resolution limit [Å]	2.150	2.150
Rmerge	0.221	2.419
Rpim	0.075	0.816
Number of reflections	6020	1474
<I/σ(I)>	6.67	0.91
Completeness [%]	99.7	99.53
Redundancy	9.8	9.6
CC(1/2)	0.996	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M potassium thiocyanate and 30% PEG 2000 MME