8WDD

Crystal structure of BSA in complex with B1

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)	0.97915
Spacegroup name	I 1 2 1
Unit cell lengths	145.822, 45.133, 209.207
Unit cell angles	90.00, 104.50, 90.00

Refinement procedure

Resolution	70.587 - 3.900
R-factor	0.3123
Rwork	0.309
R-free	0.37010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.578
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]	104.220	4.360
High resolution limit [Å]	3.900	3.900
Rmerge	0.174	0.749
Rmeas	0.192	0.827
Rpim	0.081	0.344
Number of reflections	12344	3484
<I/σ(I)>	8.4	3.5
Completeness [%]	98.9	99.4
Redundancy	5.8	6
CC(1/2)	0.992	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		291.15	0.2M CaAC2, 22% PEG3350, 0.1M Tris pH6.0