8KFO

Crystal structure of BSA in complex with B3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-19
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.97918
Spacegroup name	I 1 2 1
Unit cell lengths	146.821, 45.714, 209.668
Unit cell angles	90.00, 104.02, 90.00

Refinement procedure

Resolution	56.169 - 3.600
R-factor	0.2783
Rwork	0.276
R-free	0.31580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.575
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	132.770	3.940
High resolution limit [Å]	3.600	3.600
Rmerge	0.107	1.037
Rmeas	0.117	1.120
Rpim	0.045	0.588
Number of reflections	16194	3830
<I/σ(I)>	9.4
Completeness [%]	98.7
Redundancy	6.6
CC(1/2)	0.998	0.722

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291.15	0.2M CaAC2, 22% PEG3350, 0.1M Tris pH 6.0