7FYD

Crystal Structure of human FABP5 in complex with 6-chloro-4-phenyl-2-propan-2-ylquinoline-3-carboxylic acid, i.e. SMILES c1(ccc2c(c1)c(c1ccccc1)c(c(n2)C(C)C)C(=O)O)Cl with IC50=2.6 microM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-01-28
Detector	PSI PILATUS 6M
Wavelength(s)	1.000000
Spacegroup name	P 43 21 2
Unit cell lengths	61.876, 61.876, 74.547
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.610 - 1.450
R-factor	0.202
Rwork	0.201
R-free	0.22270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	inhouse model
RMSD bond length	0.021
RMSD bond angle	1.887
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0093)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.610	47.610	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.066	0.025	2.325
Rmeas	0.069	0.026	2.431
Total number of observations	327093
Number of reflections	26023	371	1878
<I/σ(I)>	20.41	60.74	1.18
Completeness [%]	98.6	99.5	97.9
Redundancy	12.569	11.733	11.777
CC(1/2)	1.000	1.000	0.738

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	protein in 25mM Tris/HCl pH 7.5 100mM NaCl, see also PMID 27658368