7X50

The 0.93 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with heneicosanoic 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	2013-11-11
Detector	RAYONIX MX300HE
Wavelength(s)	0.800
Spacegroup name	P 21 21 21
Unit cell lengths	54.514, 69.625, 33.809
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.170 - 0.930
R-factor	0.1276
Rwork	0.127
R-free	0.14390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wvm
RMSD bond length	0.021
RMSD bond angle	2.315
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]	42.920	0.950
High resolution limit [Å]	0.930	0.930
Rmerge	0.102	0.411
Number of reflections	86064	4268
<I/σ(I)>	7.7	2.4
Completeness [%]	98.7
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	277	0.1M Tris-HCl (pH8.0), 55% PEG 400