7Z57

Crystal structure of Human Serum Albumin in complex with surfactant GenX (2,3,3,3-tetrafluoro-2-(heptafluoropropoxy) propanoate)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.873
Spacegroup name	C 1 2 1
Unit cell lengths	185.890, 38.769, 96.446
Unit cell angles	90.00, 105.00, 90.00

Refinement procedure

Resolution	93.160 - 2.200
Rwork	0.237
R-free	0.26400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7aae
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.160	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.079	0.780
Number of reflections	34368	3431
<I/σ(I)>	14.3
Completeness [%]	99.7
Redundancy	5.5
CC(1/2)	0.998	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		297	0.09M Sodium fluoride; 0.09M Sodium bromide; 0.09M Sodium iodide; 12.5 % v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350; 0.05M Tris (base); 0.05M Bicine pH 8.5