8ZCI

X-ray structure of the human heart fatty acid-binding protein complexed with R-Ibuprofen

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	2013-05-12
Detector	MAR CCD 300 mm
Wavelength(s)	0.90000
Spacegroup name	C 2 2 21
Unit cell lengths	69.201, 107.868, 48.146
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.930 - 1.350
R-factor	0.13409
Rwork	0.132
R-free	0.16569
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3wvm
RMSD bond length	0.014
RMSD bond angle	1.690
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]	58.240	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.052	0.389
Number of reflections	39678	1968
<I/σ(I)>	12.4	2.5
Completeness [%]	99.3
Redundancy	6.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	0.1M Na-citrate (pH4.5), 40%PEG400