8K1Y

Crystal structure of human serum albumin and ruthenium Val complex adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-06-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	C 1 2 1
Unit cell lengths	185.004, 38.418, 95.781
Unit cell angles	90.00, 105.18, 90.00

Refinement procedure

Resolution	34.150 - 2.150
R-factor	0.2273
Rwork	0.225
R-free	0.26860
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.514
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.2_4158: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.090	0.066	0.619
Rmeas	0.105	0.077	0.712
Rpim	0.052	0.039	0.347
Total number of observations	147064
Number of reflections	35805	1868	1749
<I/σ(I)>	5.7
Completeness [%]	98.5	95.8	99.3
Redundancy	4.1	3.9	4.1
CC(1/2)	0.972	0.990	0.873

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	sodium hydrogen phosphate,25%PEG3350