7WD6

The 0.95 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with hexanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-14
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.800
Spacegroup name	P 21 21 21
Unit cell lengths	54.674, 69.924, 33.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.070 - 0.950
R-factor	0.11965
Rwork	0.119
R-free	0.12963
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3fr2
RMSD bond length	0.021
RMSD bond angle	2.255
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.070	0.970
High resolution limit [Å]	0.950	0.950
Rmerge	0.045	0.233
Rpim	0.028	0.146
Number of reflections	82207	4162
<I/σ(I)>	23.6	6.2
Completeness [%]	99.9
Redundancy	6.5
CC(1/2)	0.998	0.973

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M Mes-NaOH (pH6.5), 55% PEG 400