9JGF

Crystal structure of Human Serum Albumin (HSA) complexed with Ebselen

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2024-06-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.97893
Spacegroup name	P 1
Unit cell lengths	38.276, 93.001, 95.059
Unit cell angles	74.67, 89.82, 79.94

Refinement procedure

Resolution	31.580 - 2.200
R-factor	0.2251
Rwork	0.220
R-free	0.27150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.011
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.790	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.031	0.059
Rmeas	0.037	0.069
Rpim	0.019	0.036
Total number of observations	226705	32467
Number of reflections	59201	8520
<I/σ(I)>	30.9	18.6
Completeness [%]	93.7
Redundancy	3.8	3.8
CC(1/2)	0.999	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	PEG 3350, Potassium phosphate