8CKS

Crystal structure of Human Serum Albumin in complex with FESAN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	RIGAKU PhotonJet-S
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-30
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54184
Spacegroup name	I 1 2 1
Unit cell lengths	94.668, 57.817, 129.361
Unit cell angles	90.00, 109.22, 90.00

Refinement procedure

Resolution	19.571 - 2.600
Rwork	0.234
R-free	0.31390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.133
Data reduction software	CrysalisPro (42.80a)
Data scaling software	Aimless (0.7.9)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.571	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.102	0.793
Rmeas	0.108	0.835
Rpim	0.035	0.260
Number of reflections	20485	2481
<I/σ(I)>	13.6	2.6
Completeness [%]	99.6	100
Redundancy	9.7	10.4
CC(1/2)	0.998	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		281	1.4 M (NH4)2SO4, 1% v/v 1,1,1,3,3,3-hexafluoro-2-propanol