7AAI

Crystal structure of Human serum albumin in complex with perfluorooctanoic acid (PFOA) at 2.10 Angstrom Resolution

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97624
Spacegroup name	C 1 2 1
Unit cell lengths	184.788, 38.507, 95.588
Unit cell angles	90.00, 104.95, 90.00

Refinement procedure

Resolution	46.218 - 2.100
Rwork	0.217
R-free	0.28880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bj5
RMSD bond length	0.019
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.220	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.079	0.447
Number of reflections	38662	3805
<I/σ(I)>	20.88	3.27
Completeness [%]	99.9
Redundancy	5.6	5.1
CC(1/2)	0.997	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	50 mM HEPES, 50 mM MOPS, 30 mM diethylene glycol, 30 mM triethylene glycol (PGE), 30 mM tetraethylene glycol (PG4), 30 mM pentaethylene glycol, 12.5% v/v MPD, 12.5% w/v PEG 1000, 12.5% w/v PEG 3350