6W70

Crystal Structure of apixaban-bound ABLE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	35.194, 78.445, 43.133
Unit cell angles	90.00, 106.95, 90.00

Refinement procedure

Resolution	41.259 - 1.296
R-factor	0.1616
Rwork	0.161
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
Data reduction software	XDS
Data scaling software	SCALA (3.3.22)
Phasing software	PHENIX
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.259	41.259	1.350
High resolution limit [Å]	1.292	4.060	1.292
Rmerge		0.094	0.595
Rmeas	0.124	0.104	0.791
Rpim	0.037	0.030	0.368
Total number of observations	587522
Number of reflections	54993	1847	6798
<I/σ(I)>	27.9	5.9	1.1
Completeness [%]	97.5	100	82.6
Redundancy	10.7	11.4	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	2.6 M AmSO4, 0.1 M Na acetate