8H0O

Crystal structure of human serum albumin and ruthenium PZA complex adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	182.441, 38.326, 95.039
Unit cell angles	90.00, 105.10, 90.00

Refinement procedure

Resolution	36.939 - 2.479
R-factor	0.2448
Rwork	0.240
R-free	0.29420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dl4
RMSD bond length	0.011
RMSD bond angle	1.155
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.540
High resolution limit [Å]	2.479	6.780	2.500
Rmerge	0.090	0.046	0.324
Rmeas	0.102	0.053	0.364
Rpim	0.047	0.024	0.160
Number of reflections	21103	1189	948
<I/σ(I)>	8.9
Completeness [%]	91.7	96.1	83.4
Redundancy	4.8	4.6	4.6
CC(1/2)		0.997	0.938

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	sodium hydrogen phosphate