7FF6

The 0.83 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with cis-vaccenic 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	CCD
Collection date	2014-12-14
Detector	RAYONIX MX300HE
Wavelength(s)	0.800
Spacegroup name	P 21 21 21
Unit cell lengths	54.656, 69.730, 33.621
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.650 - 0.830
R-factor	0.12123
Rwork	0.121
R-free	0.12966
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wvm
RMSD bond length	0.024
RMSD bond angle	2.570
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	0.840
High resolution limit [Å]	0.830	0.830
Rpim	0.030	0.251
Number of reflections	116840	5602
<I/σ(I)>	9.9	2.1
Completeness [%]	95.7
Redundancy	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M Mes-NaOH (pH6.5), 45% PEG 400