7VB1

The 0.90 angstrom X-ray structure of the human heart fatty acid-binding protein complexed with trans-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	54.511, 69.365, 33.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.380 - 0.900
R-factor	0.11525
Rwork	0.115
R-free	0.12731
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wvm
RMSD bond length	0.020
RMSD bond angle	1.997
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	0.920
High resolution limit [Å]	0.900	0.900
Rpim	0.032	0.230
Number of reflections	94324	4661
<I/σ(I)>	8.6	2.2
Completeness [%]	99.5	99.7
Redundancy	8.8	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1M Mes-NaOH (pH6.5), 55% PEG 400