7VR9

Crystal structure of human serum albumin complex with aripiprazole and myristic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.98
Spacegroup name	P 1
Unit cell lengths	38.825, 94.039, 94.868
Unit cell angles	105.29, 89.84, 100.20

Refinement procedure

Resolution	35.690 - 2.300
R-factor	0.2209
Rwork	0.219
R-free	0.26090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bj5
RMSD bond length	0.009
RMSD bond angle	0.619
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.690	35.690	2.440
High resolution limit [Å]	2.300	6.830	2.300
Rmerge	0.045	0.031	0.329
Rmeas	0.053	0.037	0.393
Number of reflections	55157	2089	8844
<I/σ(I)>	14.47	33.91	2.78
Completeness [%]	97.3	96.8	96.4
Redundancy	3.553	3.509	3.383
CC(1/2)	0.999	0.998	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	32% PEG 3350, 50mM potassium phosphate pH 7.0