8JH6

Crystal structure of apixaban-bound racemic ABLE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	Cu FINE FOCUS
Temperature [K]	100
Detector technology	CCD
Collection date	2021-02-04
Detector	AGILENT ATLAS CCD
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	33.362, 42.483, 43.994
Unit cell angles	90.53, 97.91, 110.83

Refinement procedure

Resolution	28.420 - 1.800
R-factor	0.2514
Rwork	0.249
R-free	0.26830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.906
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.420	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.104	0.517
Number of reflections	20692	2084
<I/σ(I)>	16.65
Completeness [%]	96.9
Redundancy	9.7
CC(1/2)	0.998	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M Sodium sulfate decahydrate, 20% PEG 3350.